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Sample records for cambridge structural database

  1. The Cambridge Structural Database.

    Science.gov (United States)

    Groom, Colin R; Bruno, Ian J; Lightfoot, Matthew P; Ward, Suzanna C

    2016-04-01

    The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal-organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be the primary means of sharing structural chemistry data and knowledge across disciplines. As well as structures that are made public to support scientific articles, it includes many structures published directly as CSD Communications. All structures are processed both computationally and by expert structural chemistry editors prior to entering the database. A key component of this processing is the reliable association of the chemical identity of the structure studied with the experimental data. This important step helps ensure that data is widely discoverable and readily reusable. Content is further enriched through selective inclusion of additional experimental data. Entries are available to anyone through free CSD community web services. Linking services developed and maintained by the CCDC, combined with the use of standard identifiers, facilitate discovery from other resources. Data can also be accessed through CCDC and third party software applications and through an application programming interface.

  2. Knowledge-Based Conformer Generation Using the Cambridge Structural Database.

    Science.gov (United States)

    Cole, Jason C; Korb, Oliver; McCabe, Patrick; Read, Murray; Taylor, Robin

    2018-02-09

    Fast generation of plausible molecular conformations is central to molecular modelling. This paper presents an approach to conformer generation that makes extensive use of the information available in the Cambridge Structural Database. By using geometric distributions derived from the Cambridge Structural Database, it is possible to create biologically relevant conformations in the majority of cases analysed. The paper compares the performance of the approach with previously published evaluations, and presents some cases where the method fails. The method appears to show significantly improved performance in reproduction of the conformations of structures observed in the Cambridge Structural Database and the Protein Data Bank as compared to other published methods of a similar speed.

  3. The Cambridge Structural Database in retrospect and prospect.

    Science.gov (United States)

    Groom, Colin R; Allen, Frank H

    2014-01-13

    The Cambridge Crystallographic Data Centre (CCDC) was established in 1965 to record numerical, chemical and bibliographic data relating to published organic and metal-organic crystal structures. The Cambridge Structural Database (CSD) now stores data for nearly 700,000 structures and is a comprehensive and fully retrospective historical archive of small-molecule crystallography. Nearly 40,000 new structures are added each year. As X-ray crystallography celebrates its centenary as a subject, and the CCDC approaches its own 50th year, this article traces the origins of the CCDC as a publicly funded organization and its onward development into a self-financing charitable institution. Principally, however, we describe the growth of the CSD and its extensive associated software system, and summarize its impact and value as a basis for research in structural chemistry, materials science and the life sciences, including drug discovery and drug development. Finally, the article considers the CCDC's funding model in relation to open access and open data paradigms. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Analysis of residue conformations in peptides in Cambridge structural database and protein-peptide structural complexes.

    Science.gov (United States)

    Raghavender, Upadhyayula Surya

    2017-03-01

    A comprehensive statistical analysis of the geometric parameters of peptide chains in a reduced dataset of protein-peptide complexes in Protein Data Bank (PDB) is presented. The angular variables describing the backbone conformations of amino acid residues in peptide chains shed insights into the conformational preferences of peptide residues interacting with protein partners. Nonparametric statistical approaches are employed to evaluate the interrelationships and associations in structural variables. Grouping of residues based on their structure into chemical classes reveals characteristic trends in parameter relationships. A comparison of canonical amino acid residues in free peptide structures in Cambridge structural database (CSD) with identical residues in PDB complexes, suggests that the information can be integrated from both the structural repositories enabling efficient and accurate modeling of biologically active peptides. © 2016 John Wiley & Sons A/S.

  5. Fiftieth Anniversary of the Cambridge Structural Database and Thirty Years of Its Use in Croatia

    Directory of Open Access Journals (Sweden)

    Kojić-Prodić B.

    2015-07-01

    Full Text Available This article is dedicated to the memory of Dr. F. H. Allen and the 50th anniversary of the Cambridge Crystallographic Data Centre (CCDC; the world-renowned centre for deposition and control of crystallographic data including atomic coordinates that define the three-dimensional structures of organic molecules and metal complexes containing organic ligands. The mission exposed at the web site (http://www.ccdc.cam.ac.uk is clearly stated: “The Cambridge Crystallographic Data Centre (CCDC is dedicated to the advancement of chemistry and crystallography for the public benefit through providing high quality information, software and services.” The Cambridge Structural Database (CSD, one among the first established electronic databases, nowadays is one of the most significant crystallographic databases in the world. In the International Year of Crystallography 2014, the CSD announced in December over 750,000 deposited structures. The use of the extensive and rapidly growing database needs support of sophisticated and efficient software for checking, searching, analysing, and visualising structural data. The seminal role of the CSD in researches related to crystallography, chemistry, materials science, solid state physics and chemistry, (biotechnology, life sciences, and pharmacology is widely known. The important issues of the CCDC are the accuracy of deposited data and development of software for checking the data. Therefore, the Crystallographic Information File (CIF is introduced as the standard text file format for representing crystallographic information. Among the most important software for users is ConQuest, which enables searching all the CSD information fields, and the web implementation WebCSD software. Mercury is available for visualisation of crystal structures and crystal morphology including intra- and intermolecular interactions with graph-set notations of hydrogen bonds, and analysis of geometrical parameters. The CCDC gives even

  6. Characteristic Conformation of Mosher’s Amide Elucidated Using the Cambridge Structural Database

    Directory of Open Access Journals (Sweden)

    Akio Ichikawa

    2015-07-01

    Full Text Available Conformations of the crystalline 3,3,3-trifluoro-2-methoxy-2-phenylpropanamide derivatives (MTPA amides deposited in the Cambridge Structural Database (CSD were examined statistically as Racid-enantiomers. The majority of dihedral angles (48/58, ca. 83% of the amide carbonyl groups and the trifluoromethyl groups ranged from –30° to 0° with an average angle θ1 of −13°. The other conformational properties were also clarified: (1 one of the fluorine atoms was antiperiplanar (ap to the amide carbonyl group, forming a staggered conformation; (2 the MTPA amides prepared from primary amines showed a Z form in amide moieties; (3 in the case of the MTPA amide prepared from a primary amine possessing secondary alkyl groups (i.e., Mosher-type MTPA amide, the dihedral angles between the methine groups and the carbonyl groups were syn and indicative of a moderate conformational flexibility; (4 the phenyl plane was inclined from the O–Cchiral bond of the methoxy moiety with an average dihedral angle θ2 of +21°; (5 the methyl group of the methoxy moiety was ap to the ipso-carbon atom of the phenyl group.

  7. Characteristic conformation of Mosher's amide elucidated using the cambridge structural database.

    Science.gov (United States)

    Ichikawa, Akio; Ono, Hiroshi; Mikata, Yuji

    2015-07-16

    Conformations of the crystalline 3,3,3-trifluoro-2-methoxy-2-phenylpropanamide derivatives (MTPA amides) deposited in the Cambridge Structural Database (CSD) were examined statistically as Racid-enantiomers. The majority of dihedral angles (48/58, ca. 83%) of the amide carbonyl groups and the trifluoromethyl groups ranged from -30° to 0° with an average angle θ1 of -13°. The other conformational properties were also clarified: (1) one of the fluorine atoms was antiperiplanar (ap) to the amide carbonyl group, forming a staggered conformation; (2) the MTPA amides prepared from primary amines showed a Z form in amide moieties; (3) in the case of the MTPA amide prepared from a primary amine possessing secondary alkyl groups (i.e., Mosher-type MTPA amide), the dihedral angles between the methine groups and the carbonyl groups were syn and indicative of a moderate conformational flexibility; (4) the phenyl plane was inclined from the O-Cchiral bond of the methoxy moiety with an average dihedral angle θ2 of +21°; (5) the methyl group of the methoxy moiety was ap to the ipso-carbon atom of the phenyl group.

  8. The structure of N-arylindazoles and their aza-derivatives in the solid state: A systematic analysis of the Cambridge Structural Database coupled with DFT calculations

    Science.gov (United States)

    Alkorta, Ibon; Elguero, José

    2017-06-01

    A search in the Cambridge Structural Database for N-aryl indazoles and their aza derivatives affords 227 structures (183 1-aryl and 44 2-aryl). To discuss their structures, DFT calculations on 20 model compounds were carried out. The geometry of the five-membered ring (the pyrazole) and the conformation if the N-aryl substituent were analyzed.

  9. Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database.

    Science.gov (United States)

    Hawkins, Paul C D; Skillman, A Geoffrey; Warren, Gregory L; Ellingson, Benjamin A; Stahl, Matthew T

    2010-04-26

    Here, we present the algorithm and validation for OMEGA, a systematic, knowledge-based conformer generator. The algorithm consists of three phases: assembly of an initial 3D structure from a library of fragments; exhaustive enumeration of all rotatable torsions using values drawn from a knowledge-based list of angles, thereby generating a large set of conformations; and sampling of this set by geometric and energy criteria. Validation of conformer generators like OMEGA has often been undertaken by comparing computed conformer sets to experimental molecular conformations from crystallography, usually from the Protein Databank (PDB). Such an approach is fraught with difficulty due to the systematic problems with small molecule structures in the PDB. Methods are presented to identify a diverse set of small molecule structures from cocomplexes in the PDB that has maximal reliability. A challenging set of 197 high quality, carefully selected ligand structures from well-solved models was obtained using these methods. This set will provide a sound basis for comparison and validation of conformer generators in the future. Validation results from this set are compared to the results using structures of a set of druglike molecules extracted from the Cambridge Structural Database (CSD). OMEGA is found to perform very well in reproducing the crystallographic conformations from both these data sets using two complementary metrics of success.

  10. Anion Recognition by Pyrylium Cations and Thio-, Seleno- and Telluro- Analogues: A Combined Theoretical and Cambridge Structural Database Study

    Directory of Open Access Journals (Sweden)

    David Quiñonero

    2015-06-01

    Full Text Available Pyrylium salts are a very important class of organic molecules containing a trivalent oxygen atom in a six-membered aromatic ring. In this manuscript, we report a theoretical study of pyrylium salts and their thio-, seleno- and telluro- analogues by means of DFT calculations. For this purpose, unsubstituted 2,4,6-trimethyl and 2,4,6-triphenyl cations and anions with different morphologies were chosen (Cl–, NO3– and BF4–. The complexes were characterized by means of natural bond orbital and “atoms-in-molecules” theories, and the physical nature of the interactions has been analyzed by means of symmetry-adapted perturbation theory calculations. Our results indicate the presence of anion-π interactions and chalcogen bonds based on both σ- and π-hole interactions and the existence of very favorable σ-complexes, especially for unsubstituted cations. The electrostatic component is dominant in the interactions, although the induction contributions are important, particularly for chloride complexes. The geometrical features of the complexes have been compared with experimental data retrieved from the Cambridge Structural Database.

  11. Anion Recognition by Pyrylium Cations and Thio-, Seleno- and Telluro- Analogues: A Combined Theoretical and Cambridge Structural Database Study.

    Science.gov (United States)

    Quiñonero, David

    2015-06-24

    Pyrylium salts are a very important class of organic molecules containing a trivalent oxygen atom in a six-membered aromatic ring. In this manuscript, we report a theoretical study of pyrylium salts and their thio-, seleno- and telluro- analogues by means of DFT calculations. For this purpose, unsubstituted 2,4,6-trimethyl and 2,4,6-triphenyl cations and anions with different morphologies were chosen (Cl-, NO3- and BF4-). The complexes were characterized by means of natural bond orbital and "atoms-in-molecules" theories, and the physical nature of the interactions has been analyzed by means of symmetry-adapted perturbation theory calculations. Our results indicate the presence of anion-π interactions and chalcogen bonds based on both σ- and π-hole interactions and the existence of very favorable σ-complexes, especially for unsubstituted cations. The electrostatic component is dominant in the interactions, although the induction contributions are important, particularly for chloride complexes. The geometrical features of the complexes have been compared with experimental data retrieved from the Cambridge Structural Database.

  12. Analysis of N-H···O hydrogen bonds in new C(O)-NH-P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database.

    Science.gov (United States)

    Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A; Saneei, Anahid

    2013-04-01

    Five new compounds belonging to the phosphoric triamide family have been synthesized: two of them with the formula XC(O)NHP(O)Y [X = CF3 (1) and CClF2 (2), Y = NHCH2C(CH3)2CH2NH] involving a 1,3-diazaphosphorinane ring part, and three 2,6-Cl2C6H3C(O)NHP(O)Z2 phosphoric triamides [Z = NHC(CH3)3 (3), N(CH3)(C6H11) (4) and N(CH3)(CH2C6H5) (5)]. The characterization was performed by (31)P{(1)H}, (1)H, (13)C NMR, IR spectroscopy besides (19)F NMR for fluorine containing compounds (1) and (2), and X-ray single-crystal structure analysis for (1), (3), (4) and (5). In each molecule the P atom has a distorted tetrahedral environment. The N atoms bonded to P atom have mainly sp(2) character with a very slight tendency to a pyramidal coordination for some amido groups. Different types of N-H···O hydrogen bonds have been analyzed for (1), (3), (4) and (5) and 118 other structures (including 194 hydrogen bonds) deposited in the Cambridge Structural Database, containing either C(O)-NH-P(O)[N(C)(C)]2 or C(O)-NH-P(O)[NH(C)]2. The participation of N(CP)-H···O=P [N(CP) = the nitrogen atom of the C(O)-NH-P(O) fragment], N-H···O=P, N-H···O=C and N(CP)-H···O=C hydrogen bonds in different hydrogen-bonded motifs are discussed. Moreover, the involvement of the O atoms of C=O or P=O in the [N(CP)-H][N-H]···O=P, [N-H]2···O=P, [N-H]2···O=C and [N-H]3···O=C groups are considered. A histogram of N···O distances, the distribution of N-H···O angles and the scatterplot of N-H···O angles versus N···O distances are studied.

  13. A combined theoretical and Cambridge Structural Database study of π-hole pnicogen bonding complexes between electron rich molecules and both nitro compounds and inorganic bromides (YO2Br, Y = N, P, and As).

    Science.gov (United States)

    Bauzá, Antonio; Ramis, Rafael; Frontera, Antonio

    2014-04-17

    Quantum calculations at the DFT-D3/def2-TZVPD level of theory have been used to examine complexes between O2YBr (Y═N, P, and As) molecules and several Lewis bases, that is, NH3, H2O, and HF. The interactions of the lone pair of the ammonia, water, and hydrogen fluoride with the σ-hole and π-hole of O2YBr molecules have been considered. In general, the complexes where the Lewis base lone pair interacts with the π-hole are more favorable than those with σ-hole. The nature of the interactions has been characterized with the Bader theory of atoms in molecules (AIM). We have also studied the ability of trifluoronitromethane and nitromethane to interact with anions using their π-hole along with an analysis the Cambridge Structural Database. We have found a large number of hits that provide strong experimental support for ability of the nitryl (-NO2) group to interact with anions and Lewis bases. In some X-ray structures, the π-hole interaction is crucial in the crystal packing and has a strong influence in the solid state architecture of the complexes. Finally, due to the relevance in atmospheric chemistry, we have studied noncovalent σ/π-hole complexes of nitryl bromide with ozone.

  14. The Cambridge MRI database for animal models of Huntington disease.

    Science.gov (United States)

    Sawiak, Stephen J; Morton, A Jennifer

    2016-01-01

    We describe the Cambridge animal brain magnetic resonance imaging repository comprising 400 datasets to date from mouse models of Huntington disease. The data include raw images as well as segmented grey and white matter images with maps of cortical thickness. All images and phenotypic data for each subject are freely-available without restriction from (http://www.dspace.cam.ac.uk/handle/1810/243361/). Software and anatomical population templates optimised for animal brain analysis with MRI are also available from this site. Copyright © 2015. Published by Elsevier Inc.

  15. HIV Structural Database

    Science.gov (United States)

    SRD 102 HIV Structural Database (Web, free access)   The HIV Protease Structural Database is an archive of experimentally determined 3-D structures of Human Immunodeficiency Virus 1 (HIV-1), Human Immunodeficiency Virus 2 (HIV-2) and Simian Immunodeficiency Virus (SIV) Proteases and their complexes with inhibitors or products of substrate cleavage.

  16. Learning about Intermolecular Interactions from the Cambridge Structural Database

    Science.gov (United States)

    Battle, Gary M.; Allen, Frank H.

    2012-01-01

    A clear understanding and appreciation of noncovalent interactions, especially hydrogen bonding, are vitally important to students of chemistry and the life sciences, including biochemistry, molecular biology, pharmacology, and medicine. The opportunities afforded by the IsoStar knowledge base of intermolecular interactions to enhance the…

  17. Nuclear structure database

    Energy Technology Data Exchange (ETDEWEB)

    Firestone, R.B.; Browne, E.

    1980-06-01

    A nuclear structure database has been created from the Table of Isotopes level-scheme file. This database contains evaluated data (through 1977) on level and deexcitation properties for all known isotopes from radioactive decay and nuclear reaction studies. The data are organized in simple array formats to enable rapid searches for specific level or decay information. Examples of the use of this database to study the properties of first excited J/sup ..pi../ = 2/sup +/ states in even-even nuclei and Weisskopf enhancements of delayed ..gamma..-ray transitions are shown. 6 figures, 3 tables.

  18. Nitroxide stable radicals interacting as Lewis bases in hydrogen bonds: A search in the Cambridge structural data base for intermolecular contacts

    Science.gov (United States)

    Alkorta, Ibon; Elguero, José; Elguero, Eric

    2017-11-01

    1125 X-ray structures of nitroxide free radicals presenting intermolecular hydrogen bonds have been reported in the Cambridge Structural Database. We will report in this paper a qualitative and quantitative analysis of these bonds. The observation in some plots of an excluded region was statistically analyzed using convex hull and kernel smooting methodologies. A theoretical study at the MP2 level with different basis has been carried out indicating that the nitronyl nitroxide radicals (five electrons) lie just in between nitroso compounds (four electrons) and amine N-oxides (six electrons) as far as hydrogen-bond basicity is concerned.

  19. Factor structure of the Cambridge Depersonalization Scale in trauma-exposed college students.

    Science.gov (United States)

    Blevins, Christy A; Witte, Tracy K; Weathers, Frank W

    2013-01-01

    This study examined the factor structure of the Cambridge Depersonalization Scale (CDS; M. Sierra & G. E. Berrios, 2000 ), a 29-item self-report measure of depersonalization. The CDS was based on a conceptualization of depersonalization as a multidimensional construct, a theoretical perspective that has received limited empirical attention. Exploratory and confirmatory factor analyses were conducted on CDS item scores in a sample of 534 trauma-exposed college students. Results failed to support factor structures of the CDS previously reported in the literature and instead supported a 2-factor solution, with 1 factor representing a sense of unreality and detachment and a 2nd factor representing emotional and physical numbing. Implications regarding the structural validity of the CDS are discussed. [Supplementary material is available for this article. Go to the publisher's online edition of Journal of Trauma & Dissociation for the following resource: Four tables with the following information: inter-correlations among CDS items from Samples 1 and 2; Sierra et al. (2005 ) four-factor model and Simeon et al. (2008 ) five-factor model estimated factor loadings, covariances, and R-square in Sample 1; Factor loadings for 3-7 factor EFA models in Sample 1; and estimated factor loadings for one-factor CFA model in Sample 2.].

  20. Inorganic Crystal Structure Database (ICSD)

    Science.gov (United States)

    SRD 84 FIZ/NIST Inorganic Crystal Structure Database (ICSD) (PC database for purchase)   The Inorganic Crystal Structure Database (ICSD) is produced cooperatively by the Fachinformationszentrum Karlsruhe(FIZ) and the National Institute of Standards and Technology (NIST). The ICSD is a comprehensive collection of crystal structure data of inorganic compounds containing more than 140,000 entries and covering the literature from 1915 to the present.

  1. The PRESAGE database for structural genomics.

    OpenAIRE

    Brenner, S E; Barken, D; Levitt, M

    1999-01-01

    The PRESAGE database is a collaborative resource for structural genomics. It provides a database of proteins to which researchers add annotations indicating current experimental status, structural predictions and suggestions. The database is intended to enhance communication among structural genomics researchers and aid dissemination of their results. The PRESAGE database may be accessed at http://presage.stanford.edu/

  2. Healthy travel and the socio-economic structure of car commuting in Cambridge, UK: A mixed-methods analysis

    Science.gov (United States)

    Goodman, Anna; Guell, Cornelia; Panter, Jenna; Jones, Natalia R.; Ogilvie, David

    2012-01-01

    Car use is associated with substantial health and environmental costs but research in deprived populations indicates that car access may also promote psychosocial well-being within car-oriented environments. This mixed-method (quantitative and qualitative) study examined this issue in a more affluent setting, investigating the socio-economic structure of car commuting in Cambridge, UK. Our analyses involved integrating self-reported questionnaire data from 1142 participants in the Commuting and Health in Cambridge study (collected in 2009) and in-depth interviews with 50 participants (collected 2009–2010). Even in Britain's leading ‘cycling city’, cars were a key resource in bridging the gap between individuals' desires and their circumstances. This applied both to long-term life goals such as home ownership and to shorter-term challenges such as illness. Yet car commuting was also subject to constraints, with rush hour traffic pushing drivers to start work earlier and with restrictions on, or charges for, workplace parking pushing drivers towards multimodal journeys (e.g. driving to a ‘park-and-ride’ site then walking). These patterns of car commuting were socio-economically structured in several ways. First, the gradient of housing costs made living near Cambridge more expensive, affecting who could ‘afford’ to cycle and perhaps making cycling the more salient local marker of Bourdieu's class distinction. Nevertheless, cars were generally affordable in this relatively affluent, highly-educated population, reducing the barrier which distance posed to labour-force participation. Finally, having the option of starting work early required flexible hours, a form of job control which in Britain is more common among higher occupational classes. Following a social model of disability, we conclude that socio-economic advantage can make car-oriented environments less disabling via both greater affluence and greater job control, and in ways manifested across

  3. Healthy travel and the socio-economic structure of car commuting in Cambridge, UK: a mixed-methods analysis.

    Science.gov (United States)

    Goodman, Anna; Guell, Cornelia; Panter, Jenna; Jones, Natalia R; Ogilvie, David

    2012-06-01

    Car use is associated with substantial health and environmental costs but research in deprived populations indicates that car access may also promote psychosocial well-being within car-oriented environments. This mixed-method (quantitative and qualitative) study examined this issue in a more affluent setting, investigating the socio-economic structure of car commuting in Cambridge, UK. Our analyses involved integrating self-reported questionnaire data from 1142 participants in the Commuting and Health in Cambridge study (collected in 2009) and in-depth interviews with 50 participants (collected 2009-2010). Even in Britain's leading 'cycling city', cars were a key resource in bridging the gap between individuals' desires and their circumstances. This applied both to long-term life goals such as home ownership and to shorter-term challenges such as illness. Yet car commuting was also subject to constraints, with rush hour traffic pushing drivers to start work earlier and with restrictions on, or charges for, workplace parking pushing drivers towards multimodal journeys (e.g. driving to a 'park-and-ride' site then walking). These patterns of car commuting were socio-economically structured in several ways. First, the gradient of housing costs made living near Cambridge more expensive, affecting who could 'afford' to cycle and perhaps making cycling the more salient local marker of Bourdieu's class distinction. Nevertheless, cars were generally affordable in this relatively affluent, highly-educated population, reducing the barrier which distance posed to labour-force participation. Finally, having the option of starting work early required flexible hours, a form of job control which in Britain is more common among higher occupational classes. Following a social model of disability, we conclude that socio-economic advantage can make car-oriented environments less disabling via both greater affluence and greater job control, and in ways manifested across the full socio

  4. The Cambridge Centre for Ageing and Neuroscience (Cam-CAN) data repository: Structural and functional MRI, MEG, and cognitive data from a cross-sectional adult lifespan sample.

    Science.gov (United States)

    Taylor, Jason R; Williams, Nitin; Cusack, Rhodri; Auer, Tibor; Shafto, Meredith A; Dixon, Marie; Tyler, Lorraine K; Cam-Can; Henson, Richard N

    2017-01-01

    This paper describes the data repository for the Cambridge Centre for Ageing and Neuroscience (Cam-CAN) initial study cohort. The Cam-CAN Stage 2 repository contains multi-modal (MRI, MEG, and cognitive-behavioural) data from a large (approximately N=700), cross-sectional adult lifespan (18-87years old) population-based sample. The study is designed to characterise age-related changes in cognition and brain structure and function, and to uncover the neurocognitive mechanisms that support healthy cognitive ageing. The database contains raw and preprocessed structural MRI, functional MRI (active tasks and resting state), and MEG data (active tasks and resting state), as well as derived scores from cognitive behavioural experiments spanning five broad domains (attention, emotion, action, language, and memory), and demographic and neuropsychological data. The dataset thus provides a depth of neurocognitive phenotyping that is currently unparalleled, enabling integrative analyses of age-related changes in brain structure, brain function, and cognition, and providing a testbed for novel analyses of multi-modal neuroimaging data. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.

  5. Distributed Structure-Searchable Toxicity Database Network

    Data.gov (United States)

    U.S. Environmental Protection Agency — The Distributed Structure-Searchable Toxicity (DSSTox) Database Network provides a public forum for search and publishing downloadable, structure-searchable,...

  6. Fast Structural Search in Phylogenetic Databases

    Directory of Open Access Journals (Sweden)

    William H. Piel

    2005-01-01

    Full Text Available As the size of phylogenetic databases grows, the need for efficiently searching these databases arises. Thanks to previous and ongoing research, searching by attribute value and by text has become commonplace in these databases. However, searching by topological or physical structure, especially for large databases and especially for approximate matches, is still an art. We propose structural search techniques that, given a query or pattern tree P and a database of phylogenies D, find trees in D that are sufficiently close to P . The “closeness” is a measure of the topological relationships in P that are found to be the same or similar in a tree D in D. We develop a filtering technique that accelerates searches and present algorithms for rooted and unrooted trees where the trees can be weighted or unweighted. Experimental results on comparing the similarity measure with existing tree metrics and on evaluating the efficiency of the search techniques demonstrate that the proposed approach is promising

  7. New Directions in Nuclear Structure Databases

    Science.gov (United States)

    Winchell, D. F.; Sonzogni, A. A.; Dunford, C.; Tuli, J.

    2003-04-01

    Since the 1970's, the National Nuclear Data Center (NNDC) at Brookhaven National Lab has maintained and disseminated a variety of widely-used databases containing evaluated nuclear structure and decay data, as well as indexed bibliographic information. These include ENSDF, NuDat, NSR, and the Nuclear Wallet Cards. Over the last few years, the NNDC has been involved in an effort to migrate existing databases to a more modern, relational format. The end result of this migration will be more flexible access and more efficient administration of the data. Ongoing tasks include the development of object-oriented interfaces and XML formats for data exchange. In this talk, several of the new databases and interfaces will be discussed.

  8. Database on wind characteristics - Structure and philosophy

    Energy Technology Data Exchange (ETDEWEB)

    Larsen, G.C.; Hansen, K.S.

    2001-11-01

    The main objective of IEA R and D Wind Annex XVII - Database on Wind Characteristics - is to provide wind energy planners and designers, as well as the international wind engineering community in general, with easy access to quality controlled measured wind field time series observed in a wide range of environments. The project partners are Sweden, Norway, U.S.A., The Netherlands, Japan and Denmark, with Denmark as the Operating Agent. The reporting of IEA R and D Annex XVII falls in three separate parts. Part one deals with the overall structure and philosophy behind the database, part two accounts in details for the available data in the established database bank and part three is the Users Manual describing the various ways to access and analyse the data. The present report constitutes the first part of the Annex XVII reporting, and it contains a detailed description of the database structure, the data quality control procedures, the selected indexing of the data and the hardware system. (au)

  9. Structuring a sharded image retrieval database

    Science.gov (United States)

    Liang, Eric; Zakhor, Avideh

    2013-03-01

    In previous work we described an approach to localization based in image retrieval. Specifically, we assume coarse localization based on GPS or cell tower and refine it by matching a user generated image query to a geotagged image database. We partition the image dataset into overlapping cells, each of which contains its own approximate nearest-neighbors search structure. By combining search results from multiple cells as specified by coarse localization, we have demonstrated superior retrieval accuracy on a large image database covering downtown Berkeley. In this paper, we investigate how to select the parameters of such a system e.g. size and spacing of the cells, and show how the combination of many cells outperforms a single search structure over a large region.

  10. The Structural Ceramics Database: Technical Foundations.

    Science.gov (United States)

    Munro, R G; Hwang, F Y; Hubbard, C R

    1989-01-01

    The development of a computerized database on advanced structural ceramics can play a critical role in fostering the widespread use of ceramics in industry and in advanced technologies. A computerized database may be the most effective means of accelerating technology development by enabling new materials to be incorporated into designs far more rapidly than would have been possible with traditional information transfer processes. Faster, more efficient access to critical data is the basis for creating this technological advantage. Further, a computerized database provides the means for a more consistent treatment of data, greater quality control and product reliability, and improved continuity of research and development programs. A preliminary system has been completed as phase one of an ongoing program to establish the Structural Ceramics Database system. The system is designed to be used on personal computers. Developed in a modular design, the preliminary system is focused on the thermal properties of monolithic ceramics. The initial modules consist of materials specification, thermal expansion, thermal conductivity, thermal diffusivity, specific heat, thermal shock resistance, and a bibliography of data references. Query and output programs also have been developed for use with these modules. The latter program elements, along with the database modules, will be subjected to several stages of testing and refinement in the second phase of this effort. The goal of the refinement process will be the establishment of this system as a user-friendly prototype. Three primary considerations provide the guidelines to the system's development: (1) The user's needs; (2) The nature of materials properties; and (3) The requirements of the programming language. The present report discusses the manner and rationale by which each of these considerations leads to specific features in the design of the system.

  11. The Cambridge Experiment

    Directory of Open Access Journals (Sweden)

    Marco Iuliano

    2014-09-01

    Full Text Available Since the latter part of 19th century photography has played a central role in the development of architecture for its persuasive visual impact. But, despite this clear interaction, there is still reluctance from scholars in accepting less rigid approaches to the two disciplines. Indeed, the combination of the subjects, with the necessary rigour, can open up new and effective horizons for architectural history, with a potential influence on the perceived reality: this could gradually establish attention towards less known heritage. In the case we present here, by means of a provocative exhibition on Cambridge’s buildings after the Second World War, we have used photography to re-evaluate modern architecture. Cambridge in Concrete. Images from the RIBA British Architectural Library Photographs Collection, was held on the occasion of the University of Cambridge Department of Architecture’s Centenary (1912-2012. The cues for our task were contained in the collections of the Royal Institute of British Architects: the photographic archive is the world’s biggest holding of architectural images which, since 2012, has been renamed in honour of Robert Elwall (1953-2012, first curator of the collection. As part of the exhibition we published a limited edition catalogue; we have here revisited, combined and enlarged our original essays.

  12. Visualization of database structures for information retrieval

    Directory of Open Access Journals (Sweden)

    Grete Lisbjerg Jensen

    1994-12-01

    Full Text Available This paper describes the Book House system, which is designed to support children's information retrieval in libraries as part of their education. It is a shareware program available on CD-ROM or floppy disks, and comprises functionality for database searching as well as for classifying and storing book information in the database. The system concept is based on an understanding of children's domain structures and their capabilities for categorization of information needs in connection with their activities in schools, in school libraries or in public libraries. These structures are visualized in the interface by using metaphors and multimedia technology. Through the use of text, images and animation, the Book House encourages children - even at a very early age - to learn by doing in an enjoyable way, which plays on their previous experiences with computer games. Both words and pictures can be used for searching; this makes the system suitable for all age groups. Even children who have not yet learned to read properly can, by selecting pictures, search for and find those books they would like to have read aloud. Thus, at the very beginning of their school life, they can learn to search for books on their own. For the library community, such a system will provide an extended service which will increase the number of children's own searches and also improve the relevance, quality and utilization of the book collections in the libraries. A market research report on the need for an annual indexing service for books in the Book House format is in preparation by the Danish Library Centre A/S.

  13. An investigation into the impact of question structure on the performance of first year physics undergraduate students at the University of Cambridge

    Science.gov (United States)

    Gibson, Valerie; Jardine-Wright, Lisa; Bateman, Elizabeth

    2015-07-01

    We describe a study of the impact of exam question structure on the performance of first year Natural Sciences physics undergraduates from the University of Cambridge. The results show conclusively that a student’s performance improves when questions are scaffolded compared with university style questions. In a group of 77 female students we observe that the average exam mark increases by 13.4% for scaffolded questions, which corresponds to a 4.9 standard deviation effect. The equivalent observation for 236 male students is 9% (5.5 standard deviations). We also observe a correlation between exam performance and A2-level marks for UK students, and that students who receive their school education overseas, in a mixed gender environment, or at an independent school are more likely to receive a first class mark in the exam. These results suggest a mis-match between the problem-solving skills and assessment procedures between school and first year university and will provide key input into the future teaching and assessment of first year undergraduate physics students.

  14. Structural alphabet motif discovery and a structural motif database.

    Science.gov (United States)

    Ku, Shih-Yen; Hu, Yuh-Jyh

    2012-01-01

    This study proposes a general framework for structural motif discovery. The framework is based on a modular design in which the system components can be modified or replaced independently to increase its applicability to various studies. It is a two-stage approach that first converts protein 3D structures into structural alphabet sequences, and then applies a sequence motif-finding tool to these sequences to detect conserved motifs. We named the structural motif database we built the SA-Motifbase, which provides the structural information conserved at different hierarchical levels in SCOP. For each motif, SA-Motifbase presents its 3D view; alphabet letter preference; alphabet letter frequency distribution; and the significance. SA-Motifbase is available at http://bioinfo.cis.nctu.edu.tw/samotifbase/. Copyright © 2011 Elsevier Ltd. All rights reserved.

  15. International Commercial Contracts, by Giuditta Cordero Moss. (Cambridge: Cambridge University Press, 2014)

    DEFF Research Database (Denmark)

    Lando, Ole

    2015-01-01

    Review of: Giuditta Cordero Moss, International Commercial Contracts. Cambridge: Cambridge University Press, 2014. XV + 329 pages. ISBN: 9781107684713......Review of: Giuditta Cordero Moss, International Commercial Contracts. Cambridge: Cambridge University Press, 2014. XV + 329 pages. ISBN: 9781107684713...

  16. The Developement of A Lattice Structured Database

    DEFF Research Database (Denmark)

    Bruun, Hans

    to a given set of inserted terms, that is the smallest lattice where the inserted terms preserve their value compared to the value in the initial algebra/lattice. The database is the dual representation of this most disjoint lattice. We develop algorithms to construct and make queries to the database....

  17. Hitting the MARC: Database Structure for Library Automation.

    Science.gov (United States)

    Calame, Albert P.

    2000-01-01

    Outlines the basic database structure that should be in place in library automation systems. Suggests that any library automation system that includes a catalog should be using a database engine that uses the MARC record structure at its basic structure for record storage. Describes the elements of MARC 21 formats--the new standards for the…

  18. Reflections on Cambridge: John Maynard Keynes at King's College Cambridge

    OpenAIRE

    Macfarlane, Alan

    2012-01-01

    .mp4 video file The economist John Maynard Keynes spent much of his life in Cambridge, connected to King's College. Alan Macfarlane reflects on a few aspects of his life and work. Filmed by Xu Bei in 2010

  19. Database structure and file layout of Nuclear Power Plant Database. Database for design information on Light Water Reactors in Japan

    Energy Technology Data Exchange (ETDEWEB)

    Yamamoto, Nobuo [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Izumi, Fumio

    1995-12-01

    The Nuclear Power Plant Database (PPD) has been developed at the Japan Atomic Energy Research Institute (JAERI) to provide plant design information on domestic Light Water Reactors (LWRs) to be used for nuclear safety research and so forth. This database can run on the main frame computer in the JAERI Tokai Establishment. The PPD contains the information on the plant design concepts, the numbers, capacities, materials, structures and types of equipment and components, etc, based on the safety analysis reports of the domestic LWRs. This report describes the details of the PPD focusing on the database structure and layout of data files so that the users can utilize it efficiently. (author).

  20. An object-oriented database for protein structure analysis.

    Science.gov (United States)

    Gray, P M; Paton, N W; Kemp, G J; Fothergill, J E

    1990-03-01

    An object-oriented database system has been developed which is being used to store protein structure data. The database can be queried using the logic programming language Prolog or the query language Daplex. Queries retrieve information by navigating through a network of objects which represent the primary, secondary and tertiary structures of proteins. Routines written in both Prolog and Daplex can integrate complex calculations with the retrieval of data from the database, and can also be stored in the database for sharing among users. Thus object-oriented databases are better suited to prototyping applications and answering complex queries about protein structure than relational databases. This system has been used to find loops of varying length and anchor positions when modelling homologous protein structures.

  1. CREDO: a structural interactomics database for drug discovery.

    Science.gov (United States)

    Schreyer, Adrian M; Blundell, Tom L

    2013-01-01

    CREDO is a unique relational database storing all pairwise atomic interactions of inter- as well as intra-molecular contacts between small molecules and macromolecules found in experimentally determined structures from the Protein Data Bank. These interactions are integrated with further chemical and biological data. The database implements useful data structures and algorithms such as cheminformatics routines to create a comprehensive analysis platform for drug discovery. The database can be accessed through a web-based interface, downloads of data sets and web services at http://www-cryst.bioc.cam.ac.uk/credo. Database URL: http://www-cryst.bioc.cam.ac.uk/credo.

  2. Construction of crystal structure prototype database: methods and applications.

    Science.gov (United States)

    Su, Chuanxun; Lv, Jian; Li, Quan; Wang, Hui; Zhang, Lijun; Wang, Yanchao; Ma, Yanming

    2017-04-26

    Crystal structure prototype data have become a useful source of information for materials discovery in the fields of crystallography, chemistry, physics, and materials science. This work reports the development of a robust and efficient method for assessing the similarity of structures on the basis of their interatomic distances. Using this method, we proposed a simple and unambiguous definition of crystal structure prototype based on hierarchical clustering theory, and constructed the crystal structure prototype database (CSPD) by filtering the known crystallographic structures in a database. With similar method, a program structure prototype analysis package (SPAP) was developed to remove similar structures in CALYPSO prediction results and extract predicted low energy structures for a separate theoretical structure database. A series of statistics describing the distribution of crystal structure prototypes in the CSPD was compiled to provide an important insight for structure prediction and high-throughput calculations. Illustrative examples of the application of the proposed database are given, including the generation of initial structures for structure prediction and determination of the prototype structure in databases. These examples demonstrate the CSPD to be a generally applicable and useful tool for materials discovery.

  3. Construction of crystal structure prototype database: methods and applications

    Science.gov (United States)

    Su, Chuanxun; Lv, Jian; Li, Quan; Wang, Hui; Zhang, Lijun; Wang, Yanchao; Ma, Yanming

    2017-04-01

    Crystal structure prototype data have become a useful source of information for materials discovery in the fields of crystallography, chemistry, physics, and materials science. This work reports the development of a robust and efficient method for assessing the similarity of structures on the basis of their interatomic distances. Using this method, we proposed a simple and unambiguous definition of crystal structure prototype based on hierarchical clustering theory, and constructed the crystal structure prototype database (CSPD) by filtering the known crystallographic structures in a database. With similar method, a program structure prototype analysis package (SPAP) was developed to remove similar structures in CALYPSO prediction results and extract predicted low energy structures for a separate theoretical structure database. A series of statistics describing the distribution of crystal structure prototypes in the CSPD was compiled to provide an important insight for structure prediction and high-throughput calculations. Illustrative examples of the application of the proposed database are given, including the generation of initial structures for structure prediction and determination of the prototype structure in databases. These examples demonstrate the CSPD to be a generally applicable and useful tool for materials discovery.

  4. Clark and Prehistory at Cambridge

    Directory of Open Access Journals (Sweden)

    Pamela Jane Smith

    1996-05-01

    Full Text Available If honours and titles give measure of a man, then Professor Sir Grahame Clark was indeed important. Faculty Assistant Lecturer in the Faculty of Archaeology and Anthropology at Cambridge University from 1935-46, University Lecturer 1946-52, Disney Professor of Archaeology 1952-74, Head of the Department of Archaeol­ogy and Anthropology 1956-61 and 1968-71, Fellow of Peterhouse, Cambridge 1950-73, Master of Peterhouse 1973-80, he was a visiting lecturer at diverse universities; appointed CBE in 1971, he received many awards includ­ing the prestigious Erasmus Prize for 1990, presented by Prince Bernhard of the Netherlands, for his "long and inspiring devotion to prehistory" (Scarre 1991:10; and in June 1992, he was knighted. Yet well before fame and position were rewards, Clark made major contributions to the establishment of prehis­tory as an academic subject at Cambridge University. Cambridge was the first and, for many years, only British university granting an undergraduate degree which offered prehistory as a specialization. "The development of postgraduate research in prehistoric archaeology at Cambridge had to wait on the provision of undergraduate teaching;' Clark (1989b: 6 recently observed. The "faculty was the only one in Britain producing a flow of graduates in prehistoric archaeology" (Clark 1989a: 53.

  5. Columba: an integrated database of proteins, structures, and annotations

    Directory of Open Access Journals (Sweden)

    Preissner Robert

    2005-03-01

    Full Text Available Abstract Background Structural and functional research often requires the computation of sets of protein structures based on certain properties of the proteins, such as sequence features, fold classification, or functional annotation. Compiling such sets using current web resources is tedious because the necessary data are spread over many different databases. To facilitate this task, we have created COLUMBA, an integrated database of annotations of protein structures. Description COLUMBA currently integrates twelve different databases, including PDB, KEGG, Swiss-Prot, CATH, SCOP, the Gene Ontology, and ENZYME. The database can be searched using either keyword search or data source-specific web forms. Users can thus quickly select and download PDB entries that, for instance, participate in a particular pathway, are classified as containing a certain CATH architecture, are annotated as having a certain molecular function in the Gene Ontology, and whose structures have a resolution under a defined threshold. The results of queries are provided in both machine-readable extensible markup language and human-readable format. The structures themselves can be viewed interactively on the web. Conclusion The COLUMBA database facilitates the creation of protein structure data sets for many structure-based studies. It allows to combine queries on a number of structure-related databases not covered by other projects at present. Thus, information on both many and few protein structures can be used efficiently. The web interface for COLUMBA is available at http://www.columba-db.de.

  6. Cambridge IGCSE English first language

    CERN Document Server

    Reynolds, John

    2013-01-01

    Revised edition for the 2015 syllabus to help your students prepare for their examination and enhance their enjoyment of English. This title has been written for the revised Cambridge IGCSE First Language English (0500 and 0522) syllabuses, for first teaching from 2013. ? Develops the skills necessary to become a better reader and writer. ? Offers detailed advice and preparation for the examination. ? Teaches skills for successful writing of essays and coursework assignment. We are working with Cambridge International Examinations to gain endorsement for this title.

  7. The Cambridge encyclopaedia of astronomy

    CERN Document Server

    1977-01-01

    Astronomy has been transformed in the last two decades by a series of dramatic discoveries that have left most reference books completely out of date. The Cambridge Encyclopaedia of Astronomy presents a broadly based survey of the whole of astronomy which places emphasis on these critical new findings.

  8. Integrated database of information from structural genomics experiments.

    Science.gov (United States)

    Asada, Yukuhiko; Sugahara, Michihiro; Mizutani, Hisashi; Naitow, Hisashi; Tanaka, Tomoyuki; Matsuura, Yoshinori; Agari, Yoshihiro; Ebihara, Akio; Shinkai, Akeo; Kuramitsu, Seiki; Yokoyama, Shigeyuki; Kaminuma, Eri; Kobayashi, Norio; Nishikata, Koro; Shimoyama, Sayoko; Toyoda, Tetsuro; Ishikawa, Tetsuya; Kunishima, Naoki

    2013-05-01

    Information from structural genomics experiments at the RIKEN SPring-8 Center, Japan has been compiled and published as an integrated database. The contents of the database are (i) experimental data from nine species of bacteria that cover a large variety of protein molecules in terms of both evolution and properties (http://database.riken.jp/db/bacpedia), (ii) experimental data from mutant proteins that were designed systematically to study the influence of mutations on the diffraction quality of protein crystals (http://database.riken.jp/db/bacpedia) and (iii) experimental data from heavy-atom-labelled proteins from the heavy-atom database HATODAS (http://database.riken.jp/db/hatodas). The database integration adopts the semantic web, which is suitable for data reuse and automatic processing, thereby allowing batch downloads of full data and data reconstruction to produce new databases. In addition, to enhance the use of data (i) and (ii) by general researchers in biosciences, a comprehensible user interface, Bacpedia (http://bacpedia.harima.riken.jp), has been developed.

  9. 33 CFR 117.549 - Cambridge Harbor.

    Science.gov (United States)

    2010-07-01

    ... 33 Navigation and Navigable Waters 1 2010-07-01 2010-07-01 false Cambridge Harbor. 117.549 Section... DRAWBRIDGE OPERATION REGULATIONS Specific Requirements Maryland § 117.549 Cambridge Harbor. The draw of the S342 bridge, mile 0.1 at Cambridge, shall open on signal from 6 a.m. to 8 p.m.; except that, from 12...

  10. 77 FR 3118 - Security Zone; Choptank River and Cambridge Channel, Cambridge, MD

    Science.gov (United States)

    2012-01-23

    ... No. USCG-2011-1164] RIN 1625-AA87 Security Zone; Choptank River and Cambridge Channel, Cambridge, MD... temporary security zone encompassing certain waters of the Choptank River and Cambridge Channel in order to... will be held at the Hyatt Regency Chesapeake Bay Golf Resort, Spa and Marina in Cambridge, Maryland...

  11. SATPdb: a database of structurally annotated therapeutic peptides.

    Science.gov (United States)

    Singh, Sandeep; Chaudhary, Kumardeep; Dhanda, Sandeep Kumar; Bhalla, Sherry; Usmani, Salman Sadullah; Gautam, Ankur; Tuknait, Abhishek; Agrawal, Piyush; Mathur, Deepika; Raghava, Gajendra P S

    2016-01-04

    SATPdb (http://crdd.osdd.net/raghava/satpdb/) is a database of structurally annotated therapeutic peptides, curated from 22 public domain peptide databases/datasets including 9 of our own. The current version holds 19192 unique experimentally validated therapeutic peptide sequences having length between 2 and 50 amino acids. It covers peptides having natural, non-natural and modified residues. These peptides were systematically grouped into 10 categories based on their major function or therapeutic property like 1099 anticancer, 10585 antimicrobial, 1642 drug delivery and 1698 antihypertensive peptides. We assigned or annotated structure of these therapeutic peptides using structural databases (Protein Data Bank) and state-of-the-art structure prediction methods like I-TASSER, HHsearch and PEPstrMOD. In addition, SATPdb facilitates users in performing various tasks that include: (i) structure and sequence similarity search, (ii) peptide browsing based on their function and properties, (iii) identification of moonlighting peptides and (iv) searching of peptides having desired structure and therapeutic activities. We hope this database will be useful for researchers working in the field of peptide-based therapeutics. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

  12. Engineering method to build the composite structure ply database

    Directory of Open Access Journals (Sweden)

    Qinghua Shi

    Full Text Available In this paper, a new method to build a composite ply database with engineering design constraints is proposed. This method has two levels: the core stacking sequence design and the whole stacking sequence design. The core stacking sequences are obtained by the full permutation algorithm considering the ply ratio requirement and the dispersion character which characterizes the dispersion of ply angles. The whole stacking sequences are the combinations of the core stacking sequences. By excluding the ply sequences which do not meet the engineering requirements, the final ply database is obtained. One example with the constraints that the total layer number is 100 and the ply ratio is 30:60:10 is presented to validate the method. This method provides a new way to set up the ply database based on the engineering requirements without adopting intelligent optimization algorithms. Keywords: Composite ply database, VBA program, Structure design, Stacking sequence

  13. SKPDB: a structural database of shikimate pathway enzymes

    Directory of Open Access Journals (Sweden)

    de Azevedo Walter F

    2010-01-01

    Full Text Available Abstract Background The functional and structural characterisation of enzymes that belong to microbial metabolic pathways is very important for structure-based drug design. The main interest in studying shikimate pathway enzymes involves the fact that they are essential for bacteria but do not occur in humans, making them selective targets for design of drugs that do not directly impact humans. Description The ShiKimate Pathway DataBase (SKPDB is a relational database applied to the study of shikimate pathway enzymes in microorganisms and plants. The current database is updated regularly with the addition of new data; there are currently 8902 enzymes of the shikimate pathway from different sources. The database contains extensive information on each enzyme, including detailed descriptions about sequence, references, and structural and functional studies. All files (primary sequence, atomic coordinates and quality scores are available for downloading. The modeled structures can be viewed using the Jmol program. Conclusions The SKPDB provides a large number of structural models to be used in docking simulations, virtual screening initiatives and drug design. It is freely accessible at http://lsbzix.rc.unesp.br/skpdb/.

  14. TOPSAN: a dynamic web database for structural genomics.

    Science.gov (United States)

    Ellrott, Kyle; Zmasek, Christian M; Weekes, Dana; Sri Krishna, S; Bakolitsa, Constantina; Godzik, Adam; Wooley, John

    2011-01-01

    The Open Protein Structure Annotation Network (TOPSAN) is a web-based collaboration platform for exploring and annotating structures determined by structural genomics efforts. Characterization of those structures presents a challenge since the majority of the proteins themselves have not yet been characterized. Responding to this challenge, the TOPSAN platform facilitates collaborative annotation and investigation via a user-friendly web-based interface pre-populated with automatically generated information. Semantic web technologies expand and enrich TOPSAN's content through links to larger sets of related databases, and thus, enable data integration from disparate sources and data mining via conventional query languages. TOPSAN can be found at http://www.topsan.org.

  15. PSIbase: a database of Protein Structural Interactome map (PSIMAP).

    Science.gov (United States)

    Gong, Sungsam; Yoon, Giseok; Jang, Insoo; Bolser, Dan; Dafas, Panos; Schroeder, Michael; Choi, Hansol; Cho, Yoobok; Han, Kyungsook; Lee, Sunghoon; Choi, Hwanho; Lappe, Michael; Holm, Liisa; Kim, Sangsoo; Oh, Donghoon; Bhak, Jonghwa

    2005-05-15

    Protein Structural Interactome map (PSIMAP) is a global interaction map that describes domain-domain and protein-protein interaction information for known Protein Data Bank structures. It calculates the Euclidean distance to determine interactions between possible pairs of structural domains in proteins. PSIbase is a database and file server for protein structural interaction information calculated by the PSIMAP algorithm. PSIbase also provides an easy-to-use protein domain assignment module, interaction navigation and visual tools. Users can retrieve possible interaction partners of their proteins of interests if a significant homology assignment is made with their query sequences. http://psimap.org and http://psibase.kaist.ac.kr/

  16. 3D visualization of molecular structures in the MOGADOC database

    Science.gov (United States)

    Vogt, Natalja; Popov, Evgeny; Rudert, Rainer; Kramer, Rüdiger; Vogt, Jürgen

    2010-08-01

    The MOGADOC database (Molecular Gas-Phase Documentation) is a powerful tool to retrieve information about compounds which have been studied in the gas-phase by electron diffraction, microwave spectroscopy and molecular radio astronomy. Presently the database contains over 34,500 bibliographic references (from the beginning of each method) for about 10,000 inorganic, organic and organometallic compounds and structural data (bond lengths, bond angles, dihedral angles, etc.) for about 7800 compounds. Most of the implemented molecular structures are given in a three-dimensional (3D) presentation. To create or edit and visualize the 3D images of molecules, new tools (special editor and Java-based 3D applet) were developed. Molecular structures in internal coordinates were converted to those in Cartesian coordinates.

  17. BPS: a database of RNA base-pair structures.

    Science.gov (United States)

    Xin, Yurong; Olson, Wilma K

    2009-01-01

    The BPS (http://bps.rutgers.edu) is a database of RNA base-pair structures, higher-order base interactions and isosteric pairs (base pairs with similar shape). The main functions of the BPS are to find and annotate the structural and chemical features of the Watson-Crick and non-Watson-Crick (noncanonical) base pairs in high-resolution RNA structures, and to provide a user-friendly interface to browse and search for the base pairs. The current database contains 91,265 bp and 3386 higher-order base interactions from 426 RNA crystal structures and 61,819 bp that fall into one of 17 different isosteric classes. The base-pair data can be accessed by searches of base-pair patterns, structure identifiers (IDs) and structural types. The BPS also includes an Atlas with representative images of the various base pairs, higher-order base interactions and isosteric pairs and links to statistical information about these groups of structures.

  18. Databases

    Directory of Open Access Journals (Sweden)

    Nick Ryan

    2004-01-01

    Full Text Available Databases are deeply embedded in archaeology, underpinning and supporting many aspects of the subject. However, as well as providing a means for storing, retrieving and modifying data, databases themselves must be a result of a detailed analysis and design process. This article looks at this process, and shows how the characteristics of data models affect the process of database design and implementation. The impact of the Internet on the development of databases is examined, and the article concludes with a discussion of a range of issues associated with the recording and management of archaeological data.

  19. Serialization and persistent objects turning data structures into efficient databases

    CERN Document Server

    Soukup, Jiri

    2014-01-01

    Recently, the pressure for fast processing and efficient storage of large data with complex?relations increased beyond the capability of traditional databases. Typical examples include iPhone applications, computer aided design - both electrical and mechanical, biochemistry applications, and incremental compilers. Serialization, which is sometimes used in such situations is notoriously tedious and error prone.In this book, Jiri Soukup and Petr Macha?ek show in detail how to write programs which store their internal data automatically and transparently to disk. Together with special data structure libraries which treat relations among objects as first-class entities, and with a UML class-diagram generator, the core application code is much simplified. The benchmark chapter shows a typical example where persistent data is faster by the order of magnitude than with a traditional database, in both traversing and accessing the data.The authors explore and exploit advanced features of object-oriented languages in a...

  20. Trial access to Cambridge University Press ebooks

    CERN Multimedia

    CERN Library

    2011-01-01

    From 1 August till 31 October, CERN users are invited to enjoy a trial access to all Cambridge University Press electronic books: http://ebooks.cambridge.org/. Please don't hesitate to send feedback to library.desk@cern.ch.

  1. Structural health monitoring system using internet and database technologies

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Chi Yeop; Choi, Man Yong; Kwon, Il Bum; Lee, Seung Seok [Nonstructive Measurment Lab., KRISS, Daejeon (Korea, Republic of)

    2003-07-01

    Structure health monitoring system should develope to be based on internet and database technology in order to manage efficiency large structures. This system is operated by internet connected with the side of structures. The monitoring system has some functions: self monitoring, self diagnosis, and self control etc. Self monitoring is the function of sensor fault detection. If some sensors are not normally worked, then this system can detect the fault sensors. Also Self diagnosis function repair the abnormal condition of sensors. And self control is the repair function of the monitoring system. Especially, the monitoring system can identify the replacement of sensors. For further study, the real application test will be performed to check some unconviniences.

  2. Structure health monitoring system using internet and database technologies

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Il Bum; Kim, Chi Yeop; Choi, Man Yong; Lee, Seung Seok [Smart Measurment Group. Korea Resarch Institute of Standards and Science, Saejeon (Korea, Republic of)

    2003-05-15

    Structural health monitoring system should developed to be based on internet and database technology in order to manage efficiently large structures. This system is operated by internet connected with the side of structures. The monitoring system has some functions: self monitoring, self diagnosis, and self control etc. Self monitoring is the function of sensor fault detection. If some sensors are not normally worked, then this system can detect the fault sensors. Also Self diagnosis function repair the abnormal condition of sensors. And self control is the repair function of the monitoring system. Especially, the monitoring system can identify the replacement of sensors. For further study, the real application test will be performed to check some unconvince.

  3. URS DataBase: universe of RNA structures and their motifs

    OpenAIRE

    Baulin, Eugene; Yacovlev, Victor; Khachko, Denis; Spirin, Sergei; Roytberg, Mikhail

    2016-01-01

    The Universe of RNA Structures DataBase (URSDB) stores information obtained from all RNA-containing PDB entries (2935 entries in October 2015). The content of the database is updated regularly. The database consists of 51 tables containing indexed data on various elements of the RNA structures. The database provides a web interface allowing user to select a subset of structures with desired features and to obtain various statistical data for a selected subset of structures or for all structur...

  4. The Cambridge Behavioural Inventory revised

    Directory of Open Access Journals (Sweden)

    Helen J. Wear

    Full Text Available Abstract Neurobehavioural and psychiatric symptoms are common in a range of neurodegenerative disorders with distinct profiles which are helpful in the diagnosis and monitoring of these disorders. The Cambridge Behavioural Inventory (CBI has been shown to distinguish frontotemporal dementia (FTD, Alzheimer's disease (AD, Huntington's disease (HD and Parkinson's disease (PD, but it is lengthy. Objective: To develop a shorter version of the 81 item CBI. Methods: CBI data from 450 participants with behavioural variant frontotemporal dementia (bv-FTD (64, AD (96, PD (215 and HD (75 were analysed using Principal Components Analysis and measures of internal consistency (Cronbach alpha. Results: A reduced 45-item questionnaire was developed. The instrument identified distinct behavioural profiles and performed as well as the original version. Conclusions: A shorter (45 item version of the CBI is capable of differentiating bv-FTD and AD from PD and HD. It may be useful in delineating the type and extent of problems in these disorders as well as monitoring therapeutic interventions.

  5. Cambridge community Optometry Glaucoma Scheme.

    Science.gov (United States)

    Keenan, Jonathan; Shahid, Humma; Bourne, Rupert R; White, Andrew J; Martin, Keith R

    2015-04-01

    With a higher life expectancy, there is an increased demand for hospital glaucoma services in the United Kingdom. The Cambridge community Optometry Glaucoma Scheme (COGS) was initiated in 2010, where new referrals for suspected glaucoma are evaluated by community optometrists with a special interest in glaucoma, with virtual electronic review and validation by a consultant ophthalmologist with special interest in glaucoma. 1733 patients were evaluated by this scheme between 2010 and 2013. Clinical assessment is performed by the optometrist at a remote site. Goldmann applanation tonometry, pachymetry, monoscopic colour optic disc photographs and automated Humphrey visual field testing are performed. A clinical decision is made as to whether a patient has glaucoma or is a suspect, and referred on or discharged as a false positive referral. The clinical findings, optic disc photographs and visual field test results are transmitted electronically for virtual review by a consultant ophthalmologist. The number of false positive referrals from initial referral into the scheme. Of the patients, 46.6% were discharged at assessment and a further 5.7% were discharged following virtual review. Of the patients initially discharged, 2.8% were recalled following virtual review. Following assessment at the hospital, a further 10.5% were discharged after a single visit. The COGS community-based glaucoma screening programme is a safe and effective way of evaluating glaucoma referrals in the community and reducing false-positive referrals for glaucoma into the hospital system. © 2014 Royal Australian and New Zealand College of Ophthalmologists.

  6. RScan: fast searching structural similarities for structured RNAs in large databases

    Directory of Open Access Journals (Sweden)

    Liu Guo-Ping

    2007-07-01

    Full Text Available Abstract Background Many RNAs have evolutionarily conserved secondary structures instead of primary sequences. Recently, there are an increasing number of methods being developed with focus on the structural alignments for finding conserved secondary structures as well as common structural motifs in pair-wise or multiple sequences. A challenging task is to search similar structures quickly for structured RNA sequences in large genomic databases since existing methods are too slow to be used in large databases. Results An implementation of a fast structural alignment algorithm, RScan, is proposed to fulfill the task. RScan is developed by levering the advantages of both hashing algorithms and local alignment algorithms. In our experiment, on the average, the times for searching a tRNA and an rRNA in the randomized A. pernix genome are only 256 seconds and 832 seconds respectively by using RScan, but need 3,178 seconds and 8,951 seconds respectively by using an existing method RSEARCH. Remarkably, RScan can handle large database queries, taking less than 4 minutes for searching similar structures for a microRNA precursor in human chromosome 21. Conclusion These results indicate that RScan is a preferable choice for real-life application of searching structural similarities for structured RNAs in large databases. RScan software is freely available at http://bioinfo.au.tsinghua.edu.cn/member/cxue/rscan/RScan.htm.

  7. Complex Model Structure - SAHG | LSDB Archive [Life Science Database Archive metadata

    Lifescience Database Archive (English)

    Full Text Available lex Model Structure Data detail Data name Complex Model Structure DOI 10.18908/lsdb...ntries - About This Database Database Description Download License Update History of This Database Site Policy | Contact Us Complex Model Structure - SAHG | LSDB Archive ... ...switchLanguage; BLAST Search Image Search Home About Archive Update History Data List Contact us SAHG Comp

  8. Carotenoids Database: structures, chemical fingerprints and distribution among organisms.

    Science.gov (United States)

    Yabuzaki, Junko

    2017-01-01

    To promote understanding of how organisms are related via carotenoids, either evolutionarily or symbiotically, or in food chains through natural histories, we built the Carotenoids Database. This provides chemical information on 1117 natural carotenoids with 683 source organisms. For extracting organisms closely related through the biosynthesis of carotenoids, we offer a new similarity search system 'Search similar carotenoids' using our original chemical fingerprint 'Carotenoid DB Chemical Fingerprints'. These Carotenoid DB Chemical Fingerprints describe the chemical substructure and the modification details based upon International Union of Pure and Applied Chemistry (IUPAC) semi-systematic names of the carotenoids. The fingerprints also allow (i) easier prediction of six biological functions of carotenoids: provitamin A, membrane stabilizers, odorous substances, allelochemicals, antiproliferative activity and reverse MDR activity against cancer cells, (ii) easier classification of carotenoid structures, (iii) partial and exact structure searching and (iv) easier extraction of structural isomers and stereoisomers. We believe this to be the first attempt to establish fingerprints using the IUPAC semi-systematic names. For extracting close profiled organisms, we provide a new tool 'Search similar profiled organisms'. Our current statistics show some insights into natural history: carotenoids seem to have been spread largely by bacteria, as they produce C30, C40, C45 and C50 carotenoids, with the widest range of end groups, and they share a small portion of C40 carotenoids with eukaryotes. Archaea share an even smaller portion with eukaryotes. Eukaryotes then have evolved a considerable variety of C40 carotenoids. Considering carotenoids, eukaryotes seem more closely related to bacteria than to archaea aside from 16S rRNA lineage analysis. : http://carotenoiddb.jp.

  9. 76 FR 13665 - Cambridge Tool & Die, Including On-Site Leased Workers From Action Total Staffing, Cambridge, OH...

    Science.gov (United States)

    2011-03-14

    ... Employment and Training Administration Cambridge Tool & Die, Including On-Site Leased Workers From Action Total Staffing, Cambridge, OH; Amended Certification Regarding Eligibility To Apply for Worker... ] Assistance on January 13, 2011, applicable to workers of Cambridge Tool & Die, Cambridge, Ohio. The workers...

  10. Cambridge IGCSE mathematics core and extended

    CERN Document Server

    Pimentel, Ric

    2013-01-01

    The most cost effective and straightforward way to teach the revised syllabus, with all the core and extended content covered by a single book and accompanying free digital resources.  . This title has been written for the revised Cambridge IGCSE Mathematics (0580) syllabus, for first teaching from 2013.  . ·         Gives students the practice they require to deepen their understanding through plenty of questions. ·         Consolidates learning with unique digital resources on the CD, included free with every Student's Book.  . We are working with Cambridge International Examinations to gain

  11. PTM-SD: a database of structurally resolved and annotated posttranslational modifications in proteins

    OpenAIRE

    Craveur, Pierrick; Rebehmed, Joseph; de Brevern, Alexandre G.

    2014-01-01

    Posttranslational modifications (PTMs) define covalent and chemical modifications of protein residues. They play important roles in modulating various biological functions. Current PTM databases contain important sequence annotations but do not provide informative 3D structural resource about these modifications. Posttranslational modification structural database (PTM-SD) provides access to structurally solved modified residues, which are experimentally annotated as PTMs. It combines differen...

  12. Structured Query Translation in Peer to Peer Database Sharing Systems

    Directory of Open Access Journals (Sweden)

    Mehedi Masud

    2009-10-01

    Full Text Available This paper presents a query translation mechanism between heterogeneous peers in Peer to Peer Database Sharing Systems (PDSSs. A PDSS combines a database management system with P2P functionalities. The local databases on peers are called peer databases. In a PDSS, each peer chooses its own data model and schema and maintains data independently without any global coordinator. One of the problems in such a system is translating queries between peers, taking into account both the schema and data heterogeneity. Query translation is the problem of rewriting a query posed in terms of one peer schema to a query in terms of another peer schema. This paper proposes a query translation mechanism between peers where peers are acquainted in data sharing systems through data-level mappings for sharing data.

  13. Weizmann ties with Cambridge in physics contest

    CERN Multimedia

    Siegel, J

    2004-01-01

    "Scientists and students from the Weizmann Institute of Science in Rehovot and Cambridge University in England have tied for first place in a physics competition aimed at simulating the future functioning of the particle accelerator being built at the European center CERN and due to open in 2007" (1/2 page)

  14. PACS archive server database structure enabling flexible queries

    Science.gov (United States)

    Shen, Sam Z.; Yaffe, Martin J.; Chen, Zhongming; Mawdsley, Gordon E.

    2003-05-01

    An innovative DICOM meta information database has been developed to support PACS archive servers. Contrary to mainstream designs using a relational database with one table for each information level (namely: patient, study, series, image), we present a boolean-based design that supports the same information model with one table. In this table, the data are stored with the DICOM tags and auxiliary indices required for the information model. Each representative value in a DICOM data set is stored as a record in the table. When a new SOP Class is added, it is unnecessary to rebuild the entire database because no new columns are needed in the table. The new tag, i.e. new information, is added into the table as an additional record. With our current implementation of this model, the same query is typically almost as fast as the 4-table design. In tests using simulated data with a server holding 10,000 patients, each with 2 studies and 2 series of images, it takes less than 6 seconds to query all the patient names starting with "B" on our new database. It takes 5 seconds on a comparable server using the 4 table design. Searching for a value at image level requires a similar amount of time, depending on the amount of data returned.

  15. A subsoil compaction database: its development, structure and content

    NARCIS (Netherlands)

    Trautner, A.; Akker, van den J.J.H.; Fleige, H.; Arvidsson, J.; Horn, R.

    2003-01-01

    A database which holds results of field and laboratory experiments on the impact of subsoil compaction on physical and mechanical soil parameters and on crop yields and environmental impact is being developed within the EU-sponsored concerted action (CA) project "Experiences with the impact of

  16. PDB-UF: database of predicted enzymatic functions for unannotated protein structures from structural genomics

    Directory of Open Access Journals (Sweden)

    Rychlewski Leszek

    2006-02-01

    Full Text Available Abstract Background The number of protein structures from structural genomics centers dramatically increases in the Protein Data Bank (PDB. Many of these structures are functionally unannotated because they have no sequence similarity to proteins of known function. However, it is possible to successfully infer function using only structural similarity. Results Here we present the PDB-UF database, a web-accessible collection of predictions of enzymatic properties using structure-function relationship. The assignments were conducted for three-dimensional protein structures of unknown function that come from structural genomics initiatives. We show that 4 hypothetical proteins (with PDB accession codes: 1VH0, 1NS5, 1O6D, and 1TO0, for which standard BLAST tools such as PSI-BLAST or RPS-BLAST failed to assign any function, are probably methyltransferase enzymes. Conclusion We suggest that the structure-based prediction of an EC number should be conducted having the different similarity score cutoff for different protein folds. Moreover, performing the annotation using two different algorithms can reduce the rate of false positive assignments. We believe, that the presented web-based repository will help to decrease the number of protein structures that have functions marked as "unknown" in the PDB file. Availability http://paradox.harvard.edu/PDB-UF and http://bioinfo.pl/PDB-UF

  17. Molecule database framework: a framework for creating database applications with chemical structure search capability

    National Research Council Canada - National Science Library

    Kiener, Joos

    2013-01-01

    .... The involved scientists must be able to store this data and search it by chemical structure. There are commercial solutions for common needs like chemical registration systems or electronic lab notebooks...

  18. 76 FR 12729 - Cambridge Environmental Inc; Transfer of Data

    Science.gov (United States)

    2011-03-08

    ... AGENCY Cambridge Environmental Inc; Transfer of Data AGENCY: Environmental Protection Agency (EPA... claimed as Confidential Business Information (CBI) by the submitter, will be transferred to Cambridge Environmental Inc. in accordance with 40 CFR 2.307(h)(3) and 2.308(i)(2). Cambridge Environmental Inc. has been...

  19. book review the cambridge guide to african ano caribbean theatre.

    African Journals Online (AJOL)

    THE CAMBRIDGE GUIDE TO AFRICAN ANO CARIBBEAN. THEATRE. Edited by Martin Banham, Errol Hill and George Woodyard. Cambridge: Cambridge University Press, 1994, pp.24. 35 Pounds, $39.95. Six years after the Guide to World Theatre, which was "particularly designed to offer to scholars, students and general ...

  20. Traffic Sign Recognition System based on Cambridge Correlator Image Comparator

    Directory of Open Access Journals (Sweden)

    J. Turan

    2012-06-01

    Full Text Available Paper presents basic information about application of Optical Correlator (OC, specifically Cambridge Correlator, in system to recognize of traffic sign. Traffic Sign Recognition System consists of three main blocks, Preprocessing, Optical Correlator and Traffic Sign Identification. The Region of Interest (ROI is defined and chosen in preprocessing block and then goes to Optical Correlator, where is compared with database of Traffic Sign. Output of Optical Correlation is correlation plane, which consist of highly localized intensities, know as correlation peaks. The intensity of spots provides a measure of similarity and position of spots, how images (traffic signs are relatively aligned in the input scene. Several experiments have been done with proposed system and results and conclusion are discussed.

  1. URS DataBase: universe of RNA structures and their motifs.

    Science.gov (United States)

    Baulin, Eugene; Yacovlev, Victor; Khachko, Denis; Spirin, Sergei; Roytberg, Mikhail

    2016-01-01

    The Universe of RNA Structures DataBase (URSDB) stores information obtained from all RNA-containing PDB entries (2935 entries in October 2015). The content of the database is updated regularly. The database consists of 51 tables containing indexed data on various elements of the RNA structures. The database provides a web interface allowing user to select a subset of structures with desired features and to obtain various statistical data for a selected subset of structures or for all structures. In particular, one can easily obtain statistics on geometric parameters of base pairs, on structural motifs (stems, loops, etc.) or on different types of pseudoknots. The user can also view and get information on an individual structure or its selected parts, e.g. RNA-protein hydrogen bonds. URSDB employs a new original definition of loops in RNA structures. That definition fits both pseudoknot-free and pseudoknotted secondary structures and coincides with the classical definition in case of pseudoknot-free structures. To our knowledge, URSDB is the first database supporting searches based on topological classification of pseudoknots and on extended loop classification.Database URL: http://server3.lpm.org.ru/urs/. © The Author(s) 2016. Published by Oxford University Press.

  2. PACSY, a relational database management system for protein structure and chemical shift analysis

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Woonghee, E-mail: whlee@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison, and Biochemistry Department (United States); Yu, Wookyung [Center for Proteome Biophysics, Pusan National University, Department of Physics (Korea, Republic of); Kim, Suhkmann [Pusan National University, Department of Chemistry and Chemistry Institute for Functional Materials (Korea, Republic of); Chang, Iksoo [Center for Proteome Biophysics, Pusan National University, Department of Physics (Korea, Republic of); Lee, Weontae, E-mail: wlee@spin.yonsei.ac.kr [Yonsei University, Structural Biochemistry and Molecular Biophysics Laboratory, Department of Biochemistry (Korea, Republic of); Markley, John L., E-mail: markley@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison, and Biochemistry Department (United States)

    2012-10-15

    PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.eduhttp://pacsy.nmrfam.wisc.edu.

  3. PACSY, a relational database management system for protein structure and chemical shift analysis

    Science.gov (United States)

    Lee, Woonghee; Yu, Wookyung; Kim, Suhkmann; Chang, Iksoo

    2012-01-01

    PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.edu. PMID:22903636

  4. HD-RNAS: An automated hierarchical database of RNA structures

    Directory of Open Access Journals (Sweden)

    Shubhra Sankar eRay

    2012-04-01

    Full Text Available One of the important goals of most biological investigations is to classify and organize the experimental findings so that they are readily useful for deriving generalized rules. Although there is a huge amount of information on RNA structures in PDB, there are redundant files, ambiguous synthetic sequences etc. Moreover, a systematic hierarchical organization, reflecting RNA classification, is missing in PDB. In this investigation, we have classified all the available RNA crystal structures from PDB through a programmatic approach. Hence, it would be now a simple assignment to regularly update the classification as and when new structures are released. The classification can further determine (i a non-redundant set of RNA structures and (ii if available, a set of structures of identical sequence and function, which can highlight structural polymorphism, ligand-induced conformational alterations etc. Presently, we have classified the available structures (2095 PDB entries having RNA chain longer than 9 nucleotides solved by X-ray crystallography or NMR spectroscopy into nine functional classes. The structures of same function and same source are mostly seen to be similar with subtle differences depending on their functional complexation. The web-server is available online at http://www.saha.ac.in/biop/www/HD-RNAS.html and is updated regularly.

  5. Alchemy in Cambridge. An Annotated Catalogue of Alchemical Texts and Illustrations in Cambridge Repositories.

    Science.gov (United States)

    Timmermann, Anke

    2015-01-01

    Alchemy in Cambridge captures the alchemical content of 56 manuscripts in Cambridge, in particular the libraries of Trinity College, Corpus Christi College and St John's College, the University Library and the Fitzwilliam Museum. As such, this catalogue makes visible a large number of previously unknown or obscured alchemica. While extant bibliographies, including those by M.R. James a century ago, were compiled by polymathic bibliographers for a wide audience of researchers, Alchemy in Cambridge benefits from the substantial developments in the history of alchemy, bibliography, and related scholarship in recent decades. Many texts are here identified for the first time. Another vital feature is the incorporation of information on alchemical illustrations in the manuscripts, intended to facilitate research on the visual culture of alchemy. The catalogue is aimed at historians of alchemy and science, and of high interest to manuscript scholars, historians of art and historians of college and university libraries.

  6. The ITS2 Database II: homology modelling RNA structure for molecular systematics

    National Research Council Canada - National Science Library

    Selig, Christian; Wolf, Matthias; Müller, Tobias; Dandekar, Thomas; Schultz, Jörg

    .... To overcome this hindrance for a wider application of the ITS2, we have developed a homology modelling approach to predict the structure of RNA and present the results of modelling the ITS2 in the ITS2 Database...

  7. 40-Godišnjica institucije Cambridge Crystallographic Data Centre posvećene pohranjivanju podataka o molekularnim i kristalnim strukturama -

    Directory of Open Access Journals (Sweden)

    Molčanov, K.

    2006-06-01

    Full Text Available The article is dedicated to 40th anniversary of The Cambridge Crystallographic Data Centre (CCDC, the world-known centre (http://www.ccdc.cam.ac.uk responsible for deposition and control of crystallographic data, including atomic coordinates that define the three-dimensional structures of organic molecules and metal complexes containing organic ligands. Cambride Structural Database (CSD, one among the first established electronic databases, nowadays is the most significant crystallographic database in the world. CSD has about 400,000 deposited structures. The use of the extensive database, which is growing rapidly, needs support of efficient and sophisticated software for searching, analysing and visualising structural data. The seminal role of CSD in the research related to crystallography, chemistry, material sciences, solid state physics and chemistry, life sciences, pharmacology, and in particular in drug design, has been documented in more than 1300 scientific papers. The important issues of CCDC are the accuracy of deposited data and development of software that enables a wide variety of applications. Such demanding project requires higly competent team of experts; thus the article brings into focus the scientific approach of the team based on the long tradition in crystallography, modelling and informatics. The article is not dedicated to 40th anniversary of the centre only, but it also reveals how Cambridge Structural Database can be used in the research and teaching. The use of electronic media and computer graphics makes “data mining" very efficient and useful but also esthetically appealing due to the molecular architecture. At the Rudjer Bošković Institute, Zagreb, Croatia there is The National Affiliated Centre of Cambridge Crystallographic Data Centre responsible for communication and dissemination of CSD in Croatia, Slovenia and Macedonia. The use of CSD is illustrated by two examples performed and published by the presenting

  8. Improving classification in protein structure databases using text mining

    Directory of Open Access Journals (Sweden)

    Jones David T

    2009-05-01

    Full Text Available Abstract Background The classification of protein domains in the CATH resource is primarily based on structural comparisons, sequence similarity and manual analysis. One of the main bottlenecks in the processing of new entries is the evaluation of 'borderline' cases by human curators with reference to the literature, and better tools for helping both expert and non-expert users quickly identify relevant functional information from text are urgently needed. A text based method for protein classification is presented, which complements the existing sequence and structure-based approaches, especially in cases exhibiting low similarity to existing members and requiring manual intervention. The method is based on the assumption that textual similarity between sets of documents relating to proteins reflects biological function similarities and can be exploited to make classification decisions. Results An optimal strategy for the text comparisons was identified by using an established gold standard enzyme dataset. Filtering of the abstracts using a machine learning approach to discriminate sentences containing functional, structural and classification information that are relevant to the protein classification task improved performance. Testing this classification scheme on a dataset of 'borderline' protein domains that lack significant sequence or structure similarity to classified proteins showed that although, as expected, the structural similarity classifiers perform better on average, there is a significant benefit in incorporating text similarity in logistic regression models, indicating significant orthogonality in this additional information. Coverage was significantly increased especially at low error rates, which is important for routine classification tasks: 15.3% for the combined structure and text classifier compared to 10% for the structural classifier alone, at 10-3 error rate. Finally when only the highest scoring predictions were used

  9. The new Cambridge English course student 1

    CERN Document Server

    Swan, Michael

    1991-01-01

    The New Cambridge English Course is a course teachers and students can rely on to cover the complete range and depth of language and skills needed from beginner to upper-intermediate level. Each level is designed to provide at least 72 hours of class work using the Student's Book, with additional self-study material provided in the Practice Book. The course has a proven multi-syllabus approach which integrates work on all the vital aspects of language study: grammar, vocabulary, pronunciation, skills, notions and functions.

  10. Cambridge IGCSE english as a second language

    CERN Document Server

    Reynolds, John

    2014-01-01

    Revised edition for the 2015 syllabus offering the easiest and most cost effective way to teach both the speaking and listening components with one set of books covering two years and free digital material. This title has been written for the revised Cambridge IGCSE English as a Second Language (0510 and 0511) syllabuses, for first teaching from 2013. ? Prepares students for their exams with a focus on assessed language features, such as inference, opinion and attitude. ? Develops language abilities at an appropriate pace with extra interactive tests on a free CD-ROM. We are working with Cambr

  11. An updated active structure database of Taiwan for seismic hazard assessments

    Science.gov (United States)

    Shyu, J. B. H.; Chuang, Y. R.; Chen, Y. L.; Lee, Y.; Cheng, T. C. T.

    2014-12-01

    In order to build a complete seismogenic source model to assess future seismic hazards in Taiwan, we have constructed an updated active structure database for the island. We reviewed existing active structure databases, and obtained new information for structures that have not been thoroughly analyzed before. For example, the Central Geological Survey of Taiwan has published a comprehensive database of active faults in Taiwan, including all of the historically ruptured faults. Many other active structures, such as blind faults or folds that can be identified from geomorphic or structural analysis, have also been mapped and reported in several previous investigations. We have combined information from these existing databases to build an updated and digitized three-dimensional active structure map for Taiwan. Furthermore, for detailed information of individual structure such as long-term slip rates and potential recurrence intervals, we have collected the data from existing publications, as well as calculated from results of our own field surveys and investigations. We hope this updated database would become a significant constraint for the calculations of seismic hazard assessments in Taiwan, and would provide important information for engineers and hazard mitigation agencies.

  12. RNArchitecture: a database and a classification system of RNA families, with a focus on structural information.

    Science.gov (United States)

    Boccaletto, Pietro; Magnus, Marcin; Almeida, Catarina; Zyla, Adriana; Astha, Astha; Pluta, Radoslaw; Baginski, Blazej; Jankowska, Elzbieta; Dunin-Horkawicz, Stanislaw; Wirecki, Tomasz K; Boniecki, Michal J; Stefaniak, Filip; Bujnicki, Janusz M

    2018-01-04

    RNArchitecture is a database that provides a comprehensive description of relationships between known families of structured non-coding RNAs, with a focus on structural similarities. The classification is hierarchical and similar to the system used in the SCOP and CATH databases of protein structures. Its central level is Family, which builds on the Rfam catalog and gathers closely related RNAs. Consensus structures of Families are described with a reduced secondary structure representation. Evolutionarily related Families are grouped into Superfamilies. Similar structures are further grouped into Architectures. The highest level, Class, organizes families into very broad structural categories, such as simple or complex structured RNAs. Some groups at different levels of the hierarchy are currently labeled as 'unclassified'. The classification is expected to evolve as new data become available. For each Family with an experimentally determined three-diemsional (3D) structure(s), a representative one is provided. RNArchitecture also presents theoretical models of RNA 3D structure and is open for submission of structural models by users. Compared to other databases, RNArchitecture is unique in its focus on structure-based RNA classification, and in providing a platform for storing RNA 3D structure predictions. RNArchitecture can be accessed at http://iimcb.genesilico.pl/RNArchitecture/. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

  13. CCDC 1416891: Experimental Crystal Structure Determination : Methyl-triphenyl-germanium

    KAUST Repository

    Bernatowicz, Piotr

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 1408042: Experimental Crystal Structure Determination : 6,13-dimesitylpentacene

    KAUST Repository

    Shi, Xueliang

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. The Cambridge CFD Grid for Large Scale Distributed CFD Applications

    OpenAIRE

    Yang, Xiaobo; Hayes, Mark; Jenkins, K.; Cant, Stewart R.

    2005-01-01

    A revised version submitted for publication in the Elsevier Journal of Future Generation Computer Systems: promotional issue on Grid Computing, originally appeared in the Proceedings of ICCS 2004, Krakow, Poland, June 2004 The Cambridge CFD (computational fluid dynamics) Grid is a distributed problem solving environment for large-scale CFD applications set up between the Cambridge eScience Centre and the CFD Lab in the Engineering Department at the University of Cambridge. A Web portal, th...

  16. Cambridge English First 2 with answers : authentic examination papers

    CERN Document Server

    2016-01-01

    Four authentic Cambridge English Language Assessment examination papers for the Cambridge English: First (FCE) exam. These examination papers for the Cambridge English: First (FCE) exam provide the most authentic exam preparation available, allowing candidates to familiarise themselves with the content and format of the exam and to practise useful exam techniques. The Student's Book is also available in a 'without answers' edition. Audio CDs (2) containing the exam Listening material and a Student's Book with answers and downloadable Audio are available separately. These tests are also available as Cambridge English: First Tests 5-8 on Testbank.org.uk

  17. Cambridge English First 2 audio CDs : authentic examination papers

    CERN Document Server

    2016-01-01

    Four authentic Cambridge English Language Assessment examination papers for the Cambridge English: First (FCE) exam. These examination papers for the Cambridge English: First (FCE) exam provide the most authentic exam preparation available, allowing candidates to familiarise themselves with the content and format of the exam and to practise useful exam techniques. The Audio CDs contain the recorded material to allow thorough preparation for the Listening paper and are designed to be used with the Student's Book. A Student's Book with or without answers and a Student's Book with answers and downloadable Audio are available separately. These tests are also available as Cambridge English: First Tests 5-8 on Testbank.org.uk

  18. Systematic conformational bias in small-molecule crystal structures is rare and explicable

    NARCIS (Netherlands)

    Cruz-Cabeza, A.J.; Liebeschuetz, J.W.; Allen, F.H.

    2012-01-01

    Analysis of the Cambridge Structural Database, together with DFT and crystal structure prediction calculations, show that the observation of higher-energy planar conformers of biphenyl (BP) and cyclobutane (CB) is possible because of improved intermolecular interactions in their crystal structures.

  19. SHEETSPAIR: A Database of Amino Acid Pairs in Protein Sheet Structures

    Directory of Open Access Journals (Sweden)

    Ning Zhang

    2007-10-01

    Full Text Available Within folded strands of a protein, amino acids (AAs on every adjacent two strands form a pair of AAs. To explore the interactions between strands in a protein sheet structure, we have established an Internet-accessible relational database named SheetsPairs based on SQL Server 2000. The database has collected AAs pairs in proteins with detailed information. Furthermore, it utilizes a non-freetext database structure to store protein sequences and a specific database table with a unique number to store strands, which provides more searching options and rapid and accurate access to data queries. An IIS web server has been set up for data retrieval through a custom web interface, which enables complex data queries. Also searchable are parallel or anti-parallel folded strands and the list of strands in a specified protein.

  20. CAMPR3: a database on sequences, structures and signatures of antimicrobial peptides

    OpenAIRE

    Waghu, Faiza Hanif; Barai, Ram Shankar; Gurung, Pratima; Idicula-Thomas, Susan

    2015-01-01

    Antimicrobial peptides (AMPs) are known to have family-specific sequence composition, which can be mined for discovery and design of AMPs. Here, we present CAMPR3; an update to the existing CAMP database available online at www.camp3.bicnirrh.res.in. It is a database of sequences, structures and family-specific signatures of prokaryotic and eukaryotic AMPs. Family-specific sequence signatures comprising of patterns and Hidden Markov Models were generated for 45 AMP families by analysing 1386 ...

  1. NNDB: the nearest neighbor parameter database for predicting stability of nucleic acid secondary structure.

    Science.gov (United States)

    Turner, Douglas H; Mathews, David H

    2010-01-01

    The Nearest Neighbor Database (NNDB, http://rna.urmc.rochester.edu/NNDB) is a web-based resource for disseminating parameter sets for predicting nucleic acid secondary structure stabilities. For each set of parameters, the database includes the set of rules with descriptive text, sequence-dependent parameters in plain text and html, literature references to experiments and usage tutorials. The initial release covers parameters for predicting RNA folding free energy and enthalpy changes.

  2. NNDB: the nearest neighbor parameter database for predicting stability of nucleic acid secondary structure

    OpenAIRE

    Turner, Douglas H.; David H Mathews

    2009-01-01

    The Nearest Neighbor Database (NNDB, http://rna.urmc.rochester.edu/NNDB) is a web-based resource for disseminating parameter sets for predicting nucleic acid secondary structure stabilities. For each set of parameters, the database includes the set of rules with descriptive text, sequence-dependent parameters in plain text and html, literature references to experiments and usage tutorials. The initial release covers parameters for predicting RNA folding free energy and enthalpy changes.

  3. The Whipple Museum and Cavendish Laboratory, Cambridge

    Science.gov (United States)

    Pippard, Brian

    The Whipple Museum is part of the History and Philosophy of Science Department in the University of Cambridge. It is on your right as soon as you enter Free School Lane from Pembroke Street, and is normally open between 1:30 and 4:30 P.M. on weekdays. The main room, a hall with hammer-beam roof, is a relic of Stephen Perse’s school (1624) now flourishing elsewhere in the city. It houses a large collection of mathematical, physical and astronomical instruments — abaci, Napier’s bones, slide rules; sextants and other surveying instruments; telescopes, compasses and pocket sundials (especially of ivory from Nuremberg 1500-1700); and a Grand Orrery by George Adams (1750). The gallery of a second room is used for special exhibitions, often of items from the well-stocked store. Some specialist catalogues have been compiled and are on sale.

  4. Mapping and Classifying Molecules from a High-Throughput Structural Database

    CERN Document Server

    De, Sandip; Ingram, Teresa; Baldauf, Carsten; Ceriotti, Michele

    2016-01-01

    High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from computational searches, as well as the agglomeration of data of heterogeneous provenance leads to considerable challenges when it comes to navigating the database, representing its structure at a glance, understanding structure-property relations, eliminating duplicates and identifying inconsistencies. Here we present a case study, based on a data set of conformers of amino acids and dipeptides, of how machine-learning techniques can help addressing these issues. We will exploit a recently developed strategy to define a metric between structures, and use it as the basis of both clustering and dimensionality reduction techniques showing how these can help reveal structure-property relations, identify outliers and inconsistent structures, and rationalise how perturbations (e.g. b...

  5. Teachers Learning: Professional Development and Education. Cambridge Education Research Series

    Science.gov (United States)

    McLaughlin, Colleen, Ed.

    2012-01-01

    "Teachers Learning: Professional Development and Education" is part of The Cambridge Education Research series, edited by senior colleagues at the University of Cambridge Faculty of Education, which has a longstanding tradition of involvement in high quality, innovative teacher education and continuing professional development.…

  6. EDCs DataBank: 3D-Structure database of endocrine disrupting chemicals.

    Science.gov (United States)

    Montes-Grajales, Diana; Olivero-Verbel, Jesus

    2015-01-02

    Endocrine disrupting chemicals (EDCs) are a group of compounds that affect the endocrine system, frequently found in everyday products and epidemiologically associated with several diseases. The purpose of this work was to develop EDCs DataBank, the only database of EDCs with three-dimensional structures. This database was built on MySQL using the EU list of potential endocrine disruptors and TEDX list. It contains the three-dimensional structures available on PubChem, as well as a wide variety of information from different databases and text mining tools, useful for almost any kind of research regarding EDCs. The web platform was developed employing HTML, CSS and PHP languages, with dynamic contents in a graphic environment, facilitating information analysis. Currently EDCs DataBank has 615 molecules, including pesticides, natural and industrial products, cosmetics, drugs and food additives, among other low molecular weight xenobiotics. Therefore, this database can be used to study the toxicological effects of these molecules, or to develop pharmaceuticals targeting hormone receptors, through docking studies, high-throughput virtual screening and ligand-protein interaction analysis. EDCs DataBank is totally user-friendly and the 3D-structures of the molecules can be downloaded in several formats. This database is freely available at http://edcs.unicartagena.edu.co. Copyright © 2014. Published by Elsevier Ireland Ltd.

  7. PTM-SD: a database of structurally resolved and annotated posttranslational modifications in proteins.

    Science.gov (United States)

    Craveur, Pierrick; Rebehmed, Joseph; de Brevern, Alexandre G

    2014-01-01

    Posttranslational modifications (PTMs) define covalent and chemical modifications of protein residues. They play important roles in modulating various biological functions. Current PTM databases contain important sequence annotations but do not provide informative 3D structural resource about these modifications. Posttranslational modification structural database (PTM-SD) provides access to structurally solved modified residues, which are experimentally annotated as PTMs. It combines different PTM information and annotation gathered from other databases, e.g. Protein DataBank for the protein structures and dbPTM and PTMCuration for fine sequence annotation. PTM-SD gives an accurate detection of PTMs in structural data. PTM-SD can be browsed by PDB id, UniProt accession number, organism and classic PTM annotation. Advanced queries can also be performed, i.e. detailed PTM annotations, amino acid type, secondary structure, SCOP class classification, PDB chain length and number of PTMs by chain. Statistics and analyses can be computed on a selected dataset of PTMs. Each PTM entry is detailed in a dedicated page with information on the protein sequence, local conformation with secondary structure and Protein Blocks. PTM-SD gives valuable information on observed PTMs in protein 3D structure, which is of great interest for studying sequence-structure- function relationships at the light of PTMs, and could provide insights for comparative modeling and PTM predictions protocols. Database URL: PTM-SD can be accessed at http://www.dsimb.inserm.fr/dsimb_tools/PTM-SD/. © The Author(s) 2014. Published by Oxford University Press.

  8. PASS2: an automated database of protein alignments organised as structural superfamilies

    Directory of Open Access Journals (Sweden)

    Sowdhamini Ramanathan

    2004-04-01

    Full Text Available Abstract Background The functional selection and three-dimensional structural constraints of proteins in nature often relates to the retention of significant sequence similarity between proteins of similar fold and function despite poor sequence identity. Organization of structure-based sequence alignments for distantly related proteins, provides a map of the conserved and critical regions of the protein universe that is useful for the analysis of folding principles, for the evolutionary unification of protein families and for maximizing the information return from experimental structure determination. The Protein Alignment organised as Structural Superfamily (PASS2 database represents continuously updated, structural alignments for evolutionary related, sequentially distant proteins. Description An automated and updated version of PASS2 is, in direct correspondence with SCOP 1.63, consisting of sequences having identity below 40% among themselves. Protein domains have been grouped into 628 multi-member superfamilies and 566 single member superfamilies. Structure-based sequence alignments for the superfamilies have been obtained using COMPARER, while initial equivalencies have been derived from a preliminary superposition using LSQMAN or STAMP 4.0. The final sequence alignments have been annotated for structural features using JOY4.0. The database is supplemented with sequence relatives belonging to different genomes, conserved spatially interacting and structural motifs, probabilistic hidden markov models of superfamilies based on the alignments and useful links to other databases. Probabilistic models and sensitive position specific profiles obtained from reliable superfamily alignments aid annotation of remote homologues and are useful tools in structural and functional genomics. PASS2 presents the phylogeny of its members both based on sequence and structural dissimilarities. Clustering of members allows us to understand diversification of

  9. Structures in the communication between lexicographer and programmer: Database and interface

    DEFF Research Database (Denmark)

    Tarp, Sven

    2015-01-01

    and the corresponding user interfaces. With this purpose, it first defines the concepts of lexicographical database, e-dictionary and e-lexicographical structure. Then it discusses some of the new ways in which lexicographical structures express themselves in the digital environment. It stresses, above all......This paper deals exclusively with e-lexicography. It intends to answer the question how much a lexicographer in charge of a new e-dictionary project should know about lexicographical structures, and how this knowledge could be communicated to the IT programmer designing the underlying database......, their dynamic character and great complexity which make it extremely difficult and time-consuming for the lexicographer to get an overview of all the structures in an e-lexicographical project. Finally, and based upon the experience from the planning and design of five e-dictionaries, it shows how...

  10. CCDC 713130: Experimental Crystal Structure Determination : bis(2,5-Dihydrobenzylammonium) hexachloro-osmium(iv)

    KAUST Repository

    Reiner, T.

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 1515632: Experimental Crystal Structure Determination : hexakis(dimethyl sulfoxide)-manganese(ii) tetraiodide

    KAUST Repository

    Haque, M.A.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 721712: Experimental Crystal Structure Determination : (N-(2-Aminoethyl)-4-methylbenzenesulfonamidato)-(phenylalaninato)-ruthenium dimethylsulfoxide solvate

    KAUST Repository

    Reiner, Thomas

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 844302: Experimental Crystal Structure Determination : N-1-Naphthyl-P,P-diphenylphosphinoselenoic amide

    KAUST Repository

    Al-Masri, H.T.

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 887968: Experimental Crystal Structure Determination : Dichloro-bis(tricyclohexylphosphine)-(3-phenylindenylidene)-ruthenium tetrahydrofuran solvate

    KAUST Repository

    Urbina-Blanco, C.A.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 713129: Experimental Crystal Structure Determination : (eta^6^-Benzylammonium)-dichloro-(dimethylsulfoxide-S)-ruthenium(ii) chloride

    KAUST Repository

    Reiner, T.

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 1477679: Experimental Crystal Structure Determination : (1,3-dimesitylimidazolidin-2-ylidene)-trimethyl-indium

    KAUST Repository

    Wu, Melissa M.

    2017-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 1427126: Experimental Crystal Structure Determination : bis(1,10-Phenanthroline)-copper pentafluoropropanoate

    KAUST Repository

    Huang, Yangjie

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 1427127: Experimental Crystal Structure Determination : bis(1,10-Phenanthroline)-copper heptafluorobutanoate benzene solvate

    KAUST Repository

    Huang, Yangjie

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 870534: Experimental Crystal Structure Determination : Dichloro-trimethyl-tantalum(v)

    KAUST Repository

    Chen, Yin

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 1482638: Experimental Crystal Structure Determination : trimethylammonium trichloro-tin(iv)

    KAUST Repository

    Dang, Yangyang

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 1475929: Experimental Crystal Structure Determination : trimethylammonium tribromo-tin(iv)

    KAUST Repository

    Dang, Yangyang

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 1475930: Experimental Crystal Structure Determination : trimethylammonium trichloro-tin(iv)

    KAUST Repository

    Dang, Yangyang

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 1475931: Experimental Crystal Structure Determination : trimethylammonium trichloro-tin(iv)

    KAUST Repository

    Dang, Yangyang

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 721713: Experimental Crystal Structure Determination : Dichloro-(ethyl phenylalaninate)-tris(pyridine)-ruthenium(ii)

    KAUST Repository

    Reiner, Thomas

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 1420580: Experimental Crystal Structure Determination : catena-[(mu-4,4'-sulfonyldibenzoato)-calcium acetylene

    KAUST Repository

    Plonka, Anna M.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 1420581: Experimental Crystal Structure Determination : catena-[(mu-4,4'-sulfonyldibenzoato)-calcium ethylene

    KAUST Repository

    Plonka, Anna M.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 1420582: Experimental Crystal Structure Determination : catena-[(mu-4,4'-sulfonyldibenzoato)-calcium ethane

    KAUST Repository

    Plonka, Anna M.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 1024814: Experimental Crystal Structure Determination : 1,3-Dimesitylimidazolidine-2-selenone

    KAUST Repository

    Vummaleti, Sai V. C.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 1011330: Experimental Crystal Structure Determination : 1,3,6,8-tetrakis(4-fluorophenyl)pyrene

    KAUST Repository

    El-Assaad, Tarek H.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 1477678: Experimental Crystal Structure Determination : (1,3-dimesitylimidazolidin-2-ylidene)-trimethyl-gallium

    KAUST Repository

    Wu, Melissa M.

    2017-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 1015953: Experimental Crystal Structure Determination : 1,3,6,8-tetrakis(4-phenoxyphenyl)pyrene

    KAUST Repository

    El-Assaad, Tarek H.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 1010350: Experimental Crystal Structure Determination : dichloro-(methylenebis(di-t-butylphosphine))-palladium(ii)

    KAUST Repository

    Roesle, Philipp

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 1446070: Experimental Crystal Structure Determination : tris(Pentafluorophenyl)-(triethylsilyl formate)-boron

    KAUST Repository

    Chen, Jiawei

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 933273: Experimental Crystal Structure Determination : Chloro-(1-cyclododecyl-3-mesitylimidazol-2-ylidene)-gold

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 1429311: Experimental Crystal Structure Determination : N-(5-Bromoquinolin-8-yl)benzamide

    KAUST Repository

    Xu, Jun

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 1419731: Experimental Crystal Structure Determination : dodecakis(mu-2-phenylethanethiolato)-hexa-nickel dichloromethane solvate

    KAUST Repository

    Joya, Khurram S.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 844303: Experimental Crystal Structure Determination : 1,1,3,3-Tetraphenyldiphosphoxane 1,3-disulfide

    KAUST Repository

    Al-Masri, H.T.

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 930139: Experimental Crystal Structure Determination : Chloro-(1-cyclododecyl-3-mesitylimidazol-2-ylidene)-silver

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 951636: Experimental Crystal Structure Determination : bis(tetra-n-butylammonium) trichloro-(nitrosyl)-(oxalato)-ruthenium

    KAUST Repository

    Kuhn, Paul-Steffen

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 1048729: Experimental Crystal Structure Determination : bis(2-(hydroxyimino)-3-phenylpropanoato)-tin(ii)

    KAUST Repository

    Khanderi, Jayaprakash

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 1059905: Experimental Crystal Structure Determination : 7,13-dimesitylindeno[1,2-b]thioxanthene

    KAUST Repository

    Shi, Xueliang

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 1048727: Experimental Crystal Structure Determination : bis(2-(hydroxyimino)propanoato)-tin(ii)

    KAUST Repository

    Khanderi, Jayaprakash

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 963856: Experimental Crystal Structure Determination : catena-[bis(mu2-2-methylimidazole)-zinc

    KAUST Repository

    Shekhah, Osama

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. Observed and predicted hydrogen bond motifs in crystal structures of hydantoins, dihydrouracils and uracils

    NARCIS (Netherlands)

    Cruz-Cabeza, A.J.; Schwalbe, C.H.

    2012-01-01

    A survey of crystal structures containing hydantoin, dihydrouracil and uracil derivatives in the Cambridge Structural Database revealed four main types of hydrogen bond motifs when derivatives with extra substituents able to interfere with the main motif are excluded. All these molecules contain two

  5. CCDC 1048728: Experimental Crystal Structure Determination : ammonium tris(2-(methoxyimino)propanoato)-tin(ii) dihydrate

    KAUST Repository

    Khanderi, Jayaprakash

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 1446069: Experimental Crystal Structure Determination : tris(Pentafluorophenyl)-(triethylsilyl formate)-aluminium

    KAUST Repository

    Chen, Jiawei

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 1436717: Experimental Crystal Structure Determination : 2-bromo-4,5-diiodo-1,3-thiazole

    KAUST Repository

    Shi, Qinqin

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 1436716: Experimental Crystal Structure Determination : 5-fluoro-4-iodo-2,1,3-benzothiadiazole

    KAUST Repository

    Shi, Qinqin

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. A structured vocabulary for indexing dietary supplements in databases in the United States.

    Science.gov (United States)

    Saldanha, Leila G; Dwyer, Johanna T; Holden, Joanne M; Ireland, Jayne D; Andrews, Karen W; Bailey, Regan L; Gahche, Jaime J; Hardy, Constance J; Møller, Anders; Pilch, Susan M; Roseland, Janet M

    2012-03-01

    Food composition databases are critical to assess and plan dietary intakes. Dietary supplement databases are also needed because dietary supplements make significant contributions to total nutrient intakes. However, no uniform system exists for classifying dietary supplement products and indexing their ingredients in such databases. Differing approaches to classifying these products make it difficult to retrieve or link information effectively. A consistent approach to classifying information within food composition databases led to the development of LanguaL™, a structured vocabulary. LanguaL™ is being adapted as an interface tool for classifying and retrieving product information in dietary supplement databases. This paper outlines proposed changes to the LanguaL™ thesaurus for indexing dietary supplement products and ingredients in databases. The choice of 12 of the original 14 LanguaL™ facets pertinent to dietary supplements, modifications to their scopes, and applications are described. The 12 chosen facets are: Product Type; Source; Part of Source; Physical State, Shape or Form; Ingredients; Preservation Method, Packing Medium, Container or Wrapping; Contact Surface; Consumer Group/Dietary Use/Label Claim; Geographic Places and Regions; and Adjunct Characteristics of food.

  10. Recent Developments in Cambridge College Libraries

    Directory of Open Access Journals (Sweden)

    Alison Wilson

    2006-07-01

    Full Text Available Cambridge University has three tiers of libraries available to students: the University Library, departmental (subject libraries and college libraries. Over the past thirty years there has been increasing pressure on the colleges to provide more books, reader places and technical resources in their libraries, with the result that a number of new library buildings, of very different styles, have been opened. Other colleges have opted for refurbishment and extension of existing libraries. These libraries are small (30-100,000 books and intimate, often open 24 hours a day and with generous provision for lending books. Great importance is placed on keeping them at the heart of the college. Challenges for architects are the sensitive sites, restrictions on changes to listed buildings, and the limited space available. The constricted sites cause difficulties for the builders too. I will consider some solutions to these problems with reference to projects in four colleges: Pembroke, Peterhouse, Corpus Christi and Newnham. At Pembroke architects Freeland Rees Roberts have built an extension to a listed building and at Peterhouse they have adapted an adjoining room. Corpus Christi is moving its library to a Victorian building which has been internally redesigned by Wright + Wright. Newnham demolished a 1960s extension in order to develop the plot more efficiently to a design by John Miller + Partners. All the architects have shown sensitivity to the needs of their clients and ingenuity in making intensive use of limited space.

  11. Artificial Pancreas Project at Cambridge 2013.

    Science.gov (United States)

    Hovorka, R

    2015-08-01

    The development and clinical testing of closed-loop systems (the artificial pancreas) is underpinned by advances in continuous glucose monitoring and benefits from concerted academic and industry collaborative efforts. This review describes the progress of the Artificial Pancreas Project at the University of Cambridge from 2006 to 2014. Initial studies under controlled laboratory conditions, designed to collect representative safety and performance data, were followed by short to medium free-living unsupervised outpatient studies demonstrating the safety and efficacy of closed-loop insulin delivery using a model predictive control algorithm. Accompanying investigations included assessment of the psychosocial impact and key factors affecting glucose control such as insulin kinetics and glucose absorption. Translation to other disease conditions such as critical illness and Type 2 diabetes took place. It is concluded that innovation of iteratively enhanced closed-loop systems will provide tangible means to improve outcomes and quality of life in people with Type 1 diabetes and their families in the next decade. © 2015 The Author. Diabetic Medicine © 2015 Diabetes UK.

  12. Structural Design of HRA Database using generic task for Quantitative Analysis of Human Performance

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Seung Hwan; Kim, Yo Chan; Choi, Sun Yeong; Park, Jin Kyun; Jung Won Dea [KAERI, Daejeon (Korea, Republic of)

    2016-05-15

    This paper describes a design of generic task based HRA database for quantitative analysis of human performance in order to estimate the number of task conductions. The estimation method to get the total task conduction number using direct counting is not easy to realize and maintain its data collection framework. To resolve this problem, this paper suggests an indirect method and a database structure using generic task that enables to estimate the total number of conduction based on instructions of operating procedures of nuclear power plants. In order to reduce human errors, therefore, all information on the human errors taken by operators in the power plant should be systematically collected and examined in its management. Korea Atomic Energy Research Institute (KAERI) is carrying out a research to develop a data collection framework to establish a Human Reliability Analysis (HRA) database that could be employed as technical bases to generate human error probabilities (HEPs) and performance shaping factors (PSFs)]. As a result of the study, the essential table schema was designed to the generic task database which stores generic tasks, procedure lists and task tree structures, and other supporting tables. The number of task conduction based on the operating procedures for HEP estimation was enabled through the generic task database and framework. To verify the framework applicability, case study for the simulated experiments was performed and analyzed using graphic user interfaces developed in this study.

  13. Kappa-alpha plot derived structural alphabet and BLOSUM-like substitution matrix for rapid search of protein structure database

    Science.gov (United States)

    2007-01-01

    We present a novel protein structure database search tool, 3D-BLAST, that is useful for analyzing novel structures and can return a ranked list of alignments. This tool has the features of BLAST (for example, robust statistical basis, and effective and reliable search capabilities) and employs a kappa-alpha (κ, α) plot derived structural alphabet and a new substitution matrix. 3D-BLAST searches more than 12,000 protein structures in 1.2 s and yields good results in zones with low sequence similarity. PMID:17335583

  14. InterRNA: a database of base interactions in RNA structures.

    Science.gov (United States)

    Appasamy, Sri Devan; Hamdani, Hazrina Yusof; Ramlan, Effirul Ikhwan; Firdaus-Raih, Mohd

    2016-01-04

    A major component of RNA structure stabilization are the hydrogen bonded interactions between the base residues. The importance and biological relevance for large clusters of base interactions can be much more easily investigated when their occurrences have been systematically detected, catalogued and compared. In this paper, we describe the database InterRNA (INTERactions in RNA structures database-http://mfrlab.org/interrna/) that contains records of known RNA 3D motifs as well as records for clusters of bases that are interconnected by hydrogen bonds. The contents of the database were compiled from RNA structural annotations carried out by the NASSAM (http://mfrlab.org/grafss/nassam) and COGNAC (http://mfrlab.org/grafss/cognac) computer programs. An analysis of the database content and comparisons with the existing corpus of knowledge regarding RNA 3D motifs clearly show that InterRNA is able to provide an extension of the annotations for known motifs as well as able to provide novel interactions for further investigations. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

  15. Structural descriptor database: a new tool for sequence-based functional site prediction

    Directory of Open Access Journals (Sweden)

    Vasconcelos Ana

    2008-11-01

    Full Text Available Abstract Background The Structural Descriptor Database (SDDB is a web-based tool that predicts the function of proteins and functional site positions based on the structural properties of related protein families. Structural alignments and functional residues of a known protein set (defined as the training set are used to build special Hidden Markov Models (HMM called HMM descriptors. SDDB uses previously calculated and stored HMM descriptors for predicting active sites, binding residues, and protein function. The database integrates biologically relevant data filtered from several databases such as PDB, PDBSUM, CSA and SCOP. It accepts queries in fasta format and predicts functional residue positions, protein-ligand interactions, and protein function, based on the SCOP database. Results To assess the SDDB performance, we used different data sets. The Trypsion-like Serine protease data set assessed how well SDDB predicts functional sites when curated data is available. The SCOP family data set was used to analyze SDDB performance by using training data extracted from PDBSUM (binding sites and from CSA (active sites. The ATP-binding experiment was used to compare our approach with the most current method. For all evaluations, significant improvements were obtained with SDDB. Conclusion SDDB performed better when trusty training data was available. SDDB worked better in predicting active sites rather than binding sites because the former are more conserved than the latter. Nevertheless, by using our prediction method we obtained results with precision above 70%.

  16. Searching molecular structure databases with tandem mass spectra using CSI:FingerID.

    Science.gov (United States)

    Dührkop, Kai; Shen, Huibin; Meusel, Marvin; Rousu, Juho; Böcker, Sebastian

    2015-10-13

    Metabolites provide a direct functional signature of cellular state. Untargeted metabolomics experiments usually rely on tandem MS to identify the thousands of compounds in a biological sample. Today, the vast majority of metabolites remain unknown. We present a method for searching molecular structure databases using tandem MS data of small molecules. Our method computes a fragmentation tree that best explains the fragmentation spectrum of an unknown molecule. We use the fragmentation tree to predict the molecular structure fingerprint of the unknown compound using machine learning. This fingerprint is then used to search a molecular structure database such as PubChem. Our method is shown to improve on the competing methods for computational metabolite identification by a considerable margin.

  17. Extending the Intermediate Data Structure (IDS for longitudinal historical databases to include geographic data

    Directory of Open Access Journals (Sweden)

    Finn Hedefalk

    2014-09-01

    Full Text Available The Intermediate Data Structure (IDS is a standardised database structure for longitudinal historical databases. Such a common structure facilitates data sharing and comparative research. In this study, we propose an extended version of IDS, named IDS-Geo, that also includes geographic data. The geographic data that will be stored in IDS-Geo are primarily buildings and/or property units, and the purpose of these geographic data is mainly to link individuals to places in space. When we want to assign such detailed spatial locations to individuals (in times before there were any detailed house addresses available, we often have to create tailored geographic datasets. In those cases, there are benefits of storing geographic data in the same structure as the demographic data. Moreover, we propose the export of data from IDS-Geo using an eXtensible Markup Language (XML Schema. IDS-Geo is implemented in a case study using historical property units, for the period 1804 to 1913, stored in a geographically extended version of the Scanian Economic Demographic Database (SEDD. To fit into the IDS-Geo data structure, we included an object lifeline representation of all of the property units (based on the snapshot time representation of single historical maps and poll-tax registers. The case study verifies that the IDS-Geo model is capable of handling geographic data that can be linked to demographic data.

  18. Ultra-Structure database design methodology for managing systems biology data and analyses.

    Science.gov (United States)

    Maier, Christopher W; Long, Jeffrey G; Hemminger, Bradley M; Giddings, Morgan C

    2009-08-19

    Modern, high-throughput biological experiments generate copious, heterogeneous, interconnected data sets. Research is dynamic, with frequently changing protocols, techniques, instruments, and file formats. Because of these factors, systems designed to manage and integrate modern biological data sets often end up as large, unwieldy databases that become difficult to maintain or evolve. The novel rule-based approach of the Ultra-Structure design methodology presents a potential solution to this problem. By representing both data and processes as formal rules within a database, an Ultra-Structure system constitutes a flexible framework that enables users to explicitly store domain knowledge in both a machine- and human-readable form. End users themselves can change the system's capabilities without programmer intervention, simply by altering database contents; no computer code or schemas need be modified. This provides flexibility in adapting to change, and allows integration of disparate, heterogenous data sets within a small core set of database tables, facilitating joint analysis and visualization without becoming unwieldy. Here, we examine the application of Ultra-Structure to our ongoing research program for the integration of large proteomic and genomic data sets (proteogenomic mapping). We transitioned our proteogenomic mapping information system from a traditional entity-relationship design to one based on Ultra-Structure. Our system integrates tandem mass spectrum data, genomic annotation sets, and spectrum/peptide mappings, all within a small, general framework implemented within a standard relational database system. General software procedures driven by user-modifiable rules can perform tasks such as logical deduction and location-based computations. The system is not tied specifically to proteogenomic research, but is rather designed to accommodate virtually any kind of biological research. We find Ultra-Structure offers substantial benefits for

  19. Ultra-Structure database design methodology for managing systems biology data and analyses

    Directory of Open Access Journals (Sweden)

    Hemminger Bradley M

    2009-08-01

    Full Text Available Abstract Background Modern, high-throughput biological experiments generate copious, heterogeneous, interconnected data sets. Research is dynamic, with frequently changing protocols, techniques, instruments, and file formats. Because of these factors, systems designed to manage and integrate modern biological data sets often end up as large, unwieldy databases that become difficult to maintain or evolve. The novel rule-based approach of the Ultra-Structure design methodology presents a potential solution to this problem. By representing both data and processes as formal rules within a database, an Ultra-Structure system constitutes a flexible framework that enables users to explicitly store domain knowledge in both a machine- and human-readable form. End users themselves can change the system's capabilities without programmer intervention, simply by altering database contents; no computer code or schemas need be modified. This provides flexibility in adapting to change, and allows integration of disparate, heterogenous data sets within a small core set of database tables, facilitating joint analysis and visualization without becoming unwieldy. Here, we examine the application of Ultra-Structure to our ongoing research program for the integration of large proteomic and genomic data sets (proteogenomic mapping. Results We transitioned our proteogenomic mapping information system from a traditional entity-relationship design to one based on Ultra-Structure. Our system integrates tandem mass spectrum data, genomic annotation sets, and spectrum/peptide mappings, all within a small, general framework implemented within a standard relational database system. General software procedures driven by user-modifiable rules can perform tasks such as logical deduction and location-based computations. The system is not tied specifically to proteogenomic research, but is rather designed to accommodate virtually any kind of biological research. Conclusion We find

  20. ProtNA-ASA: Protein-nucleic acid structural database with information on accessible surface area

    Science.gov (United States)

    Tkachenko, M. Y.; Boryskina, O. P.; Shestopalova, A. V.; Tolstorukov, M. Y.

    The article describes a new database (ProtNA-ASA), which combines the data on conformational parameters of nucleic acids and calculations of the accessible surface area (ASA) of nucleic acid atoms in protein-DNA/RNA complexes. As for October 2008, the database contains 214 DNA-protein and 28 RNA-protein non-homologous complexes. The database provides structural parameters that describe local geometry of base pairs and base-pair steps as well as backbone torsion angles. Additionally, total ASA of DNA/RNA atoms and the accessible area of atoms in the minor and major grooves are calculated. ProtNA-ASA database facilitates studying the relationship between the DNA/RNA conformation and availability of atoms for contact with proteins either in major or in minor groove for different nucleotides. Such an analysis is important for understanding the principles of molecular recognition including indirect sequence readout. The database is publicly available for use at http://www.protna.bio-page.org.

  1. Machine learning approach to detect intruders in database based on hexplet data structure

    Directory of Open Access Journals (Sweden)

    Saad M. Darwish

    2016-09-01

    Full Text Available Most of valuable information resources for any organization are stored in the database; it is a serious subject to protect this information against intruders. However, conventional security mechanisms are not designed to detect anomalous actions of database users. An intrusion detection system (IDS, delivers an extra layer of security that cannot be guaranteed by built-in security tools, is the ideal solution to defend databases from intruders. This paper suggests an anomaly detection approach that summarizes the raw transactional SQL queries into a compact data structure called hexplet, which can model normal database access behavior (abstract the user's profile and recognize impostors specifically tailored for role-based access control (RBAC database system. This hexplet lets us to preserve the correlation among SQL statements in the same transaction by exploiting the information in the transaction-log entry with the aim to improve detection accuracy specially those inside the organization and behave strange behavior. The model utilizes naive Bayes classifier (NBC as the simplest supervised learning technique for creating profiles and evaluating the legitimacy of a transaction. Experimental results show the performance of the proposed model in the term of detection rate.

  2. Cambridge Marketing College - interview about e-commerce

    OpenAIRE

    Paa-Kerner, Greta; Cambridge Marketing College

    2015-01-01

    Interview about e-commerce.\\ud \\ud The Cambridge Marketing College interviews Greta Paa-Kerner to learn about the dynamic world of e-commerce. She discusses online retail trends and shopping influencers.

  3. CCDC 1438644: Experimental Crystal Structure Determination : 9-(1-(t-Butylperoxy)heptyl)-9H-carbazole

    KAUST Repository

    Wang, Xinbo

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 748785: Experimental Crystal Structure Determination : (1,3-Dimesitylimidazol-2-ylidene)-bromo-dicarbonyl-(eta^5^-cyclopentadienyl)-molybdenum

    KAUST Repository

    Li, Shenyu

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 748783: Experimental Crystal Structure Determination : (1,3-Dimethylimidazol-2-ylidene)-bromo-dicarbonyl-(eta^5^-cyclopentadienyl)-molybdenum

    KAUST Repository

    Li, Shenyu

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 929979: Experimental Crystal Structure Determination : (eta^3^-Allyl)-chloro-(1-cyclododecyl-3-mesitylimidazol-2-ylidene)-palladium

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 1027232: Experimental Crystal Structure Determination : 4-hydroxy-2-(2-naphthyl)-4-(trifluoromethyl)-4H-chromene-3-carbaldehyde

    KAUST Repository

    Zhang, Jing

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 900613: Experimental Crystal Structure Determination : bis(mu~2~-trifluoromethanethiolato)-bis(1,10-phenanthroline)-di-copper

    KAUST Repository

    Weng, Zhiqiang

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 806368: Experimental Crystal Structure Determination : N-(2-((2,6-Dichlorophenyl)sulfanyl)cyclohexyl)-3,5-dinitrobenzamide

    KAUST Repository

    Zhang, Yan

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 900611: Experimental Crystal Structure Determination : catena-((mu~2~-trifluoromethanethiolato)-(2,2'-bipyridine)-copper)

    KAUST Repository

    Weng, Zhiqiang

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 893845: Experimental Crystal Structure Determination : (1,3-bis(di-t-butylphosphino)propane)-(trifluoromethanesulfonato)-palladium trifluoromethanesulfonate

    KAUST Repository

    Roesle, P.

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 748781: Experimental Crystal Structure Determination : (1,3-Dibenzylimidazol-2-ylidene)-dicarbonyl-chloro-(eta^5^-cyclopentadienyl)-molybdenum

    KAUST Repository

    Li, Shenyu

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 806254: Experimental Crystal Structure Determination : Methyl 3-(4-isopropylphenyl)-2-methylene-4,4-bis(phenylsulfonyl)butanoate

    KAUST Repository

    Yang, Wenguo

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 879659: Experimental Crystal Structure Determination : 1,4-Dimethyl-9,9-diphenyl-9H-fluoren-3-ol

    KAUST Repository

    Yao, Liang-Feng

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 862360: Experimental Crystal Structure Determination : 3-Cyclododecyl-1-mesityl-1H-imidazol-3-ium tetrafluoroborate

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 901330: Experimental Crystal Structure Determination : 3-Cyclooctyl-1-mesityl-1H-imidazol-3-ium tetrafluoroborate

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 909467: Experimental Crystal Structure Determination : Methyl 2-methylene-3-phenyl-4-(2-thienylcarbonyl)hex-5-enoate

    KAUST Repository

    Tong, Guanghu

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 949811: Experimental Crystal Structure Determination : bis(2,9-Dimethyl-1,10-phenanthroline)-copper hydrogen difluoride monohydrate

    KAUST Repository

    Liu, Yanpin

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 970790: Experimental Crystal Structure Determination : catena-[bis(mu~2~-Pyrazine)-(mu~2~-hexafluorosilicate)-copper(ii) hydrate

    KAUST Repository

    Shekhah, Osama

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 1477136: Experimental Crystal Structure Determination : catena-[bis(mu-pyrazine)-(mu-oxido)-(mu-fluoro)-tetrafluoro-nickel-niobium dihydrate

    KAUST Repository

    Cadiau, Amandine

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 1447953: Experimental Crystal Structure Determination : catena-[bis(mu-pyrazine)-(mu-oxido)-(mu-fluoro)-tetrafluoro-nickel-niobium dihydrate

    KAUST Repository

    Cadiau, Amandine

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 1049112: Experimental Crystal Structure Determination : Indazolium trans-tetrachlorido-bis(2H-indazole)-osmium(iii)

    KAUST Repository

    Kuhn, Paul-Steffen

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 1483450: Experimental Crystal Structure Determination : tris(methylammonium) tris(mu-iodo)-hexakis(iodo)-di-bismuth

    KAUST Repository

    Abulikemu, Mutalifu

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 1408290: Experimental Crystal Structure Determination : catena-[(mu-5-(pyridin-4-ylmethoxy)isophthalato)-copper unknown solvate

    KAUST Repository

    Eubank, Jarrod F.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 1036006: Experimental Crystal Structure Determination : catena-[(mu-5-((pyridin-3-ylcarbonyl)amino)isophthalato)-copper unknown solvate

    KAUST Repository

    Chen, Zhijie

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 1036004: Experimental Crystal Structure Determination : catena-[(mu5-5-(pyridin-3-ylamino)isophthalato)-copper unknown solvate

    KAUST Repository

    Chen, Zhijie

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 1408287: Experimental Crystal Structure Determination : catena-[(mu-5-((4-(pyridin-4-ylmethoxy)phenyl)diazenyl)isophthalato)-copper

    KAUST Repository

    Eubank, Jarrod F.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 1408288: Experimental Crystal Structure Determination : catena-[(mu-5-(pyridin-4-ylmethoxy)isophthalato)-copper unknown solvate

    KAUST Repository

    Eubank, Jarrod F.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 1408289: Experimental Crystal Structure Determination : catena-[(mu-5-(pyridin-3-ylmethoxy)isophthalato)-copper unknown solvate

    KAUST Repository

    Eubank, Jarrod F.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 1404097: Experimental Crystal Structure Determination : catena-((mu2-Hexafluorosilicato)-bis(mu2-pyrazine)-nickel dihydrate)

    KAUST Repository

    Shekhah, Osama

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 1046717: Experimental Crystal Structure Determination : catena-[(mu-2,5-dioxyterephthalato)-aqua-di-zinc unknown solvate

    KAUST Repository

    Luo, Feng

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 1444725: Experimental Crystal Structure Determination : catena-[bis(mu-4-(pyrimidin-5-yl)benzoato)-copper acetonitrile solvate

    KAUST Repository

    Abdul Halim, Racha Ghassan

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 1036007: Experimental Crystal Structure Determination : catena-[(mu-5-(pyrimidin-5-ylamino)isophthalato)-copper unknown solvate

    KAUST Repository

    Chen, Zhijie

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 1036005: Experimental Crystal Structure Determination : catena-[(mu-5-((pyridin-3-ylcarbonyl)amino)isophthalato)-copper unknown solvate

    KAUST Repository

    Chen, Zhijie

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 1024808: Experimental Crystal Structure Determination : 1,3-Dicyclohexyl-1,3-dihydro-2H-imidazole-2-selenone

    KAUST Repository

    Vummaleti, Sai V. C.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 1024809: Experimental Crystal Structure Determination : 1,3-Dicyclododecyl-1,3-dihydro-2H-imidazole-2-selenone

    KAUST Repository

    Vummaleti, Sai V. C.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 1024811: Experimental Crystal Structure Determination : 1,3-Dimesityl-1,3-dihydro-2H-imidazole-2-selenone

    KAUST Repository

    Vummaleti, Sai V. C.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 1059907: Experimental Crystal Structure Determination : (1,4-phenylenebis(sulfanediylbiphenyl-4,2,5-triyl))tetrakis(mesitylmethanone)

    KAUST Repository

    Shi, Xueliang

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 1035381: Experimental Crystal Structure Determination : 4,7-bis(2-thienyl)-2,1,3-benzothiadiazole

    KAUST Repository

    Nielsen, Christian B.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 978999: Experimental Crystal Structure Determination : 1-(4-methylphenyl)-2-(morpholin-4-yl)propan-1-one

    KAUST Repository

    Jia, Wei-Guo

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 1039264: Experimental Crystal Structure Determination : 2,2',2'',2'''-pyrene-1,3,6,8-tetrayltetrathiophene

    KAUST Repository

    El-Assaad, Tarek H.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 1011328: Experimental Crystal Structure Determination : 1,3,6,8-tetrakis(4-(methylsulfanyl)phenyl)pyrene

    KAUST Repository

    El-Assaad, Tarek H.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 1440203: Experimental Crystal Structure Determination : dodecakis(mu-benzene-1,3-dithiolato)-tetrakis(triphenylphosphine)-gold-octacosa-silver

    KAUST Repository

    Soldan, Giada

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 1044326: Experimental Crystal Structure Determination : 1,3,6,8-tetrakis(4-t-butylphenyl)pyrene

    KAUST Repository

    El-Assaad, Tarek H.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 1015949: Experimental Crystal Structure Determination : 1,3,6,8-tetrakis(3,5-bis(trifluoromethyl)phenyl)pyrene

    KAUST Repository

    El-Assaad, Tarek H.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 1528379: Experimental Crystal Structure Determination : catena-[(mu7-4,4'-Sulfonyldibenzoato)-lead(ii)

    KAUST Repository

    Al Kordi, Mohamed

    2017-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 1010345: Experimental Crystal Structure Determination : (propane-1,3-diylbis(diethylphosphine))-bis(trifluoromethanesulfonato)-palladium(ii)

    KAUST Repository

    Roesle, Philipp

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 1010347: Experimental Crystal Structure Determination : (butane-1,4-diylbis(di-t-butylphosphine))-(trifluoromethanesulfonato)-palladium trifluoromethanesulfonate

    KAUST Repository

    Roesle, Philipp

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 1010346: Experimental Crystal Structure Determination : (propane-1,3-diylbis(diisopropylphosphine))-(trifluoromethanesulfonato)-aqua-palladium(ii) trifluoromethanesulfonate

    KAUST Repository

    Roesle, Philipp

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 1049111: Experimental Crystal Structure Determination : Pyrazolium trans-tetrachlorido-bis(1H-pyrazole)-osmium(iii)

    KAUST Repository

    Kuhn, Paul-Steffen

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 1049113: Experimental Crystal Structure Determination : Tetra-n-butylammonium trans-tetrachlorido-bis(1H-imidazole)-osmium(iii)

    KAUST Repository

    Kuhn, Paul-Steffen

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 1029960: Experimental Crystal Structure Determination : catena-[triethylammonium (mu-1,3,5-benzenetricarboxylato)-cobalt(ii) monohydrate

    KAUST Repository

    Lu, Hai-Sheng

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 1505386: Experimental Crystal Structure Determination : catena-[bis(mu-pyrazine)-(mu-fluoro)-(mu-oxido)-tetrafluoro-nickel-niobium carbon dioxide

    KAUST Repository

    Bhatt, Prashant

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 1046718: Experimental Crystal Structure Determination : catena-[(mu-2,5-dioxidoterephthalato)-di-zinc unknown solvate

    KAUST Repository

    Luo, Feng

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 938820: Experimental Crystal Structure Determination : 9H-carbazole-3,6-dicarboxylic acid N,N-dimethylformamide solvate

    KAUST Repository

    Weselinski, Lukasz

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 1025419: Experimental Crystal Structure Determination : bisthieno[3,2-b:2',3'-d]thiophene

    KAUST Repository

    Castañeda, Raúl

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 1429347: Experimental Crystal Structure Determination : tetraphenylphosphonium octadecakis(mu-2,4-dimethylbenzenethiolato)-gold-tetracosa-silver hexane solvate

    KAUST Repository

    Bootharaju, Megalamane Siddaramappa

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 933067: Experimental Crystal Structure Determination : Dicarbonyl-chloro-(1-cycloheptyl-3-mesitylimidazol-2-ylidene)-iridium

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 1050374: Experimental Crystal Structure Determination : trichloro-(4'-ferrocenyl-2,2':6',2''-terpyridine)-iridium(iii) acetonitrile solvate

    KAUST Repository

    Davaasuren, Bambar

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 1428063: Experimental Crystal Structure Determination : (mu-oxo)-bis(calix[4]imidazoyl)-di-iron(iii) tetrakis(hexafluorophosphate)

    KAUST Repository

    Anneser, Markus R.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 1041995: Experimental Crystal Structure Determination : N-(5-((4-methylphenyl)sulfonyl)quinolin-8-yl)benzamide

    KAUST Repository

    Xu, Jun

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 1418608: Experimental Crystal Structure Determination : 1,10-bis(hexyloxy)-7,16-dimesityldibenzo[de,qr]hexacene

    KAUST Repository

    Hu, Pan

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 973620: Experimental Crystal Structure Determination : (2-(bis(2-Methoxyphenyl)phosphino)-N-phenylbenzenesulfonamidato)-methyl-pyridine-palladium

    KAUST Repository

    Jian, Zhongbao

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 933139: Experimental Crystal Structure Determination : (2-(bis(2,6-Dimethoxyphenyl)phosphino)benzenesulfonato)-methyl-pyridine-palladium

    KAUST Repository

    Neuwald, B.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 973617: Experimental Crystal Structure Determination : 2-(bis(2-Methoxyphenyl)phosphino)-N-(2,6-di-isopropylphenyl)benzenesulfonamide

    KAUST Repository

    Jian, Zhongbao

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 1436513: Experimental Crystal Structure Determination : 1,9-bis(Hexyloxy)-7,15-dimesityldibenzo[de,op]pentacene

    KAUST Repository

    Hu, Pan

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 897158: Experimental Crystal Structure Determination : (2-(bis(2-methoxyphenyl)phosphino)benzenesulfonato)(hydrido)(tri-t-butylphosphine)palladium benzene solvate

    KAUST Repository

    Rünzi, Thomas

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 901079: Experimental Crystal Structure Determination : 3-Cycloheptyl-1-mesityl-1H-imidazol-3-ium tetrafluoroborate

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 808552: Experimental Crystal Structure Determination : (4,7-Diphenyl-1,10-phenanthroline)(trifluoromethyl)-copper tetrahydrofuran solvate

    KAUST Repository

    Weng, Zhiqiang

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 862361: Experimental Crystal Structure Determination : 3-Cyclohexyl-1-mesityl-1H-imidazol-3-ium tetrafluoroborate

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 904639: Experimental Crystal Structure Determination : 3-Cyclopentyl-1-mesityl-1H-imidazol-3-ium tetrafluoroborate

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 867551: Experimental Crystal Structure Determination : 1-Cyclopentyl-3-mesityl-1H-imidazol-3-ium chloride

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 806255: Experimental Crystal Structure Determination : Methyl 4-fluoro-2-methyl-3-phenyl-4,4-bis(phenylsulfonyl)butanoate

    KAUST Repository

    Yang, Wenguo

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 808551: Experimental Crystal Structure Determination : (4,7-Diphenyl-1,10-phenanthroline)-trifluoromethyl-silver tetrahydrofuran solvate

    KAUST Repository

    Weng, Zhiqiang

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 889633: Experimental Crystal Structure Determination : (2,6-bis((di-t-butylphosphino)methyl)phenyl)(peroxo)rhodium

    KAUST Repository

    Hayashi, Yukiko

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 900612: Experimental Crystal Structure Determination : (4,4'-Di-t-butyl-2,2'-bipyridine)-trifluoromethanethiolato-copper

    KAUST Repository

    Weng, Zhiqiang

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 887969: Experimental Crystal Structure Determination : Dichloro-(1,3-dimesitylimidazolidin-2-ylidene)-(3-phenylindenylidene)-triphenylphosphine-ruthenium methanol solvate

    KAUST Repository

    Urbina-Blanco, C.A.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 933498: Experimental Crystal Structure Determination : 3-Cyclododecyl-1-mesityl-1H-imidazol-3-ium chloride

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 961393: Experimental Crystal Structure Determination : 3-(Adamantan-1-yl)-1-mesityl-1H-imidazol-3-ium chloride monohydrate

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 1402056: Experimental Crystal Structure Determination : pentakis(tetra-n-butylammonium) tetrakis(mu-oxalato)-dodecachloro-tetranitrosyl-tetra-ruthenium-yttrium

    KAUST Repository

    Kuhn, Paul-Steffen

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 1035232: Experimental Crystal Structure Determination : 6,15-di-t-butyldibenzo[b,n]rubicene dihydrate

    KAUST Repository

    Lakshminarayana, Arun Naibi

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 963855: Experimental Crystal Structure Determination : catena-(bis(mu2-2-Methylimidazolato)-zinc methane)

    KAUST Repository

    Shekhah, Osama

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 963852: Experimental Crystal Structure Determination : catena-(bis(mu2-2-Methylimidazolato)-zinc propane)

    KAUST Repository

    Shekhah, Osama

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 963851: Experimental Crystal Structure Determination : catena-(bis(mu2-2-Methylimidazolato)-zinc propane)

    KAUST Repository

    Shekhah, Osama

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 963854: Experimental Crystal Structure Determination : catena-(bis(mu2-2-Methylimidazolato)-zinc hemikis(ethane))

    KAUST Repository

    Shekhah, Osama

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 963853: Experimental Crystal Structure Determination : catena-(bis(mu2-2-Methylimidazolato)-zinc propane)

    KAUST Repository

    Shekhah, Osama

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 1419405: Experimental Crystal Structure Determination : (benzo[h]quinolin-10-ylmethylene)-dichloro-(tricyclohexylphosphine)-ruthenium dichloromethane solvate

    KAUST Repository

    Pump, Eva

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 977280: Experimental Crystal Structure Determination : dichloro-(1,3-dimesitylimidazolidin-2-ylidene)-(2-(ethoxycarbonyl)-4-methoxybenzylidene)-ruthenium

    KAUST Repository

    Pump, Eva

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 977278: Experimental Crystal Structure Determination : dichloro-(1,3-dimesitylimidazolidin-2-ylidene)-(2-(ethoxycarbonyl)-5-nitrobenzylidene)-ruthenium

    KAUST Repository

    Pump, Eva

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 1035233: Experimental Crystal Structure Determination : 6,7,15,16-tetrakis(hexyloxy)dibenzo[b,n]rubicene methanol solvate

    KAUST Repository

    Lakshminarayana, Arun Naibi

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. Integrating protein structures and precomputed genealogies in the Magnum database: Examples with cellular retinoid binding proteins

    Directory of Open Access Journals (Sweden)

    Bradley Michael E

    2006-02-01

    Full Text Available Abstract Background When accurate models for the divergent evolution of protein sequences are integrated with complementary biological information, such as folded protein structures, analyses of the combined data often lead to new hypotheses about molecular physiology. This represents an excellent example of how bioinformatics can be used to guide experimental research. However, progress in this direction has been slowed by the lack of a publicly available resource suitable for general use. Results The precomputed Magnum database offers a solution to this problem for ca. 1,800 full-length protein families with at least one crystal structure. The Magnum deliverables include 1 multiple sequence alignments, 2 mapping of alignment sites to crystal structure sites, 3 phylogenetic trees, 4 inferred ancestral sequences at internal tree nodes, and 5 amino acid replacements along tree branches. Comprehensive evaluations revealed that the automated procedures used to construct Magnum produced accurate models of how proteins divergently evolve, or genealogies, and correctly integrated these with the structural data. To demonstrate Magnum's capabilities, we asked for amino acid replacements requiring three nucleotide substitutions, located at internal protein structure sites, and occurring on short phylogenetic tree branches. In the cellular retinoid binding protein family a site that potentially modulates ligand binding affinity was discovered. Recruitment of cellular retinol binding protein to function as a lens crystallin in the diurnal gecko afforded another opportunity to showcase the predictive value of a browsable database containing branch replacement patterns integrated with protein structures. Conclusion We integrated two areas of protein science, evolution and structure, on a large scale and created a precomputed database, known as Magnum, which is the first freely available resource of its kind. Magnum provides evolutionary and structural

  12. Biofuel Database

    Science.gov (United States)

    Biofuel Database (Web, free access)   This database brings together structural, biological, and thermodynamic data for enzymes that are either in current use or are being considered for use in the production of biofuels.

  13. Psychometric properties of the Cambridge depersonalization scale in Puerto Rico.

    Science.gov (United States)

    Aponte-Soto, Michell R; Vélez-Pastrana, María; Martínez-Taboas, Alfonso; González, Rafael A

    2014-01-01

    Depersonalization experiences have been studied in the United States and Europe, but there is a dearth of investigations with Latino populations. In the current study we examined the psychometric properties of the Spanish version of the Cambridge Depersonalization Scale (CDS) in 300 adult individuals from the community and compared the results with those reported previously with non-Latino clinical populations. Discrepant findings have been reported with respect to the factor structure of the CDS. We performed exploratory and confirmatory factor analyses on the CDS items and compared our results with published analyses on other populations. Results revealed that the psychometric properties of the CDS, such as reliability, seem adequate, although the factor structure of the CDS seems to be inconsistent across studies. We selected a 4-factor solution that was most parsimonious and best fit our data. Furthermore, we obtained a moderate, statistically significant relationship (r = .64, p = .001) between the CDS and the Dissociative Experiences Scale. Our results, utilizing a nonclinical sample of Puerto Rican adults, suggest that depersonalization experiences can be reliably measured in a Latino and Spanish-speaking population.

  14. LAND-deFeND - An innovative database structure for landslides and floods and their consequences.

    Science.gov (United States)

    Napolitano, Elisabetta; Marchesini, Ivan; Salvati, Paola; Donnini, Marco; Bianchi, Cinzia; Guzzetti, Fausto

    2018-02-01

    Information on historical landslides and floods - collectively called "geo-hydrological hazards - is key to understand the complex dynamics of the events, to estimate the temporal and spatial frequency of damaging events, and to quantify their impact. A number of databases on geo-hydrological hazards and their consequences have been developed worldwide at different geographical and temporal scales. Of the few available database structures that can handle information on both landslides and floods some are outdated and others were not designed to store, organize, and manage information on single phenomena or on the type and monetary value of the damages and the remediation actions. Here, we present the LANDslides and Floods National Database (LAND-deFeND), a new database structure able to store, organize, and manage in a single digital structure spatial information collected from various sources with different accuracy. In designing LAND-deFeND, we defined four groups of entities, namely: nature-related, human-related, geospatial-related, and information-source-related entities that collectively can describe fully the geo-hydrological hazards and their consequences. In LAND-deFeND, the main entities are the nature-related entities, encompassing: (i) the "phenomenon", a single landslide or local inundation, (ii) the "event", which represent the ensemble of the inundations and/or landslides occurred in a conventional geographical area in a limited period, and (iii) the "trigger", which is the meteo-climatic or seismic cause (trigger) of the geo-hydrological hazards. LAND-deFeND maintains the relations between the nature-related entities and the human-related entities even where the information is missing partially. The physical model of the LAND-deFeND contains 32 tables, including nine input tables, 21 dictionary tables, and two association tables, and ten views, including specific views that make the database structure compliant with the EC INSPIRE and the Floods

  15. Querying databases of trajectories of differential equations: Data structures for trajectories

    Science.gov (United States)

    Grossman, Robert

    1989-01-01

    One approach to qualitative reasoning about dynamical systems is to extract qualitative information by searching or making queries on databases containing very large numbers of trajectories. The efficiency of such queries depends crucially upon finding an appropriate data structure for trajectories of dynamical systems. Suppose that a large number of parameterized trajectories gamma of a dynamical system evolving in R sup N are stored in a database. Let Eta is contained in set R sup N denote a parameterized path in Euclidean Space, and let the Euclidean Norm denote a norm on the space of paths. A data structure is defined to represent trajectories of dynamical systems, and an algorithm is sketched which answers queries.

  16. STAR (structural test and analysis database for reliable design) Version 7.1. The details of the software

    Energy Technology Data Exchange (ETDEWEB)

    Hosogai, Hiromi [Joyo Industries Co. Ltd., Tokai, Ibaraki (Japan); Kawasaki, Nobuchika; Kasahara, Naoto

    1998-12-01

    The structural strength database STAR has been developed to assist improvement of damage evaluation methods for structural materials of fast breeder reactor components. STAR Version 7.1 was upgraded Version 6. In this report, Version 7.1 software is described in detail for facilitation of effective and wide-ranging application of the database. (K. Itami)

  17. Information structure design for databases a practical guide to data modelling

    CERN Document Server

    Mortimer, Andrew J

    2014-01-01

    Computer Weekly Professional Series: Information Structure Design for Databases: A Practical Guide to Data modeling focuses on practical data modeling covering business and information systems. The publication first offers information on data and information, business analysis, and entity relationship model basics. Discussions cover degree of relationship symbols, relationship rules, membership markers, types of information systems, data driven systems, cost and value of information, importance of data modeling, and quality of information. The book then takes a look at entity relationship mode

  18. Principles of design and database structure of "Resort Manager" sanatorium software

    OpenAIRE

    Моторний, Анатолій Павлович; Злепко, Сергій Макарович; Коваль, Леонід Григорович; Костішин, Сергій Володимирович

    2013-01-01

    The present article deals with problems of the spa facilities management, and the database structure of modern sanatorium complex software, which automates the functions and activities and also improves the quality of institutions streamline information flows and brings customer’s service to a new higher level. The conclusions about the feasibility of using this system in the workflow institution.The “Resort Manager" sanatorium software consists of 3 units: “The Settle”,”The Setting Procedure...

  19. CMD: A Database to Store the Bonding States of Cysteine Motifs with Secondary Structures.

    Science.gov (United States)

    Bostan, Hamed; Salim, Naomie; Hussein, Zeti Azura; Klappa, Peter; Shamsir, Mohd Shahir

    2012-01-01

    Computational approaches to the disulphide bonding state and its connectivity pattern prediction are based on various descriptors. One descriptor is the amino acid sequence motifs flanking the cysteine residue motifs. Despite the existence of disulphide bonding information in many databases and applications, there is no complete reference and motif query available at the moment. Cysteine motif database (CMD) is the first online resource that stores all cysteine residues, their flanking motifs with their secondary structure, and propensity values assignment derived from the laboratory data. We extracted more than 3 million cysteine motifs from PDB and UniProt data, annotated with secondary structure assignment, propensity value assignment, and frequency of occurrence and coefficiency of their bonding status. Removal of redundancies generated 15875 unique flanking motifs that are always bonded and 41577 unique patterns that are always nonbonded. Queries are based on the protein ID, FASTA sequence, sequence motif, and secondary structure individually or in batch format using the provided APIs that allow remote users to query our database via third party software and/or high throughput screening/querying. The CMD offers extensive information about the bonded, free cysteine residues, and their motifs that allows in-depth characterization of the sequence motif composition.

  20. CMD: A Database to Store the Bonding States of Cysteine Motifs with Secondary Structures

    Directory of Open Access Journals (Sweden)

    Hamed Bostan

    2012-01-01

    Full Text Available Computational approaches to the disulphide bonding state and its connectivity pattern prediction are based on various descriptors. One descriptor is the amino acid sequence motifs flanking the cysteine residue motifs. Despite the existence of disulphide bonding information in many databases and applications, there is no complete reference and motif query available at the moment. Cysteine motif database (CMD is the first online resource that stores all cysteine residues, their flanking motifs with their secondary structure, and propensity values assignment derived from the laboratory data. We extracted more than 3 million cysteine motifs from PDB and UniProt data, annotated with secondary structure assignment, propensity value assignment, and frequency of occurrence and coefficiency of their bonding status. Removal of redundancies generated 15875 unique flanking motifs that are always bonded and 41577 unique patterns that are always nonbonded. Queries are based on the protein ID, FASTA sequence, sequence motif, and secondary structure individually or in batch format using the provided APIs that allow remote users to query our database via third party software and/or high throughput screening/querying. The CMD offers extensive information about the bonded, free cysteine residues, and their motifs that allows in-depth characterization of the sequence motif composition.

  1. The Database of Genomic Variants: a curated collection of structural variation in the human genome.

    Science.gov (United States)

    MacDonald, Jeffrey R; Ziman, Robert; Yuen, Ryan K C; Feuk, Lars; Scherer, Stephen W

    2014-01-01

    Over the past decade, the Database of Genomic Variants (DGV; http://dgv.tcag.ca/) has provided a publicly accessible, comprehensive curated catalogue of structural variation (SV) found in the genomes of control individuals from worldwide populations. Here, we describe updates and new features, which have expanded the utility of DGV for both the basic research and clinical diagnostic communities. The current version of DGV consists of 55 published studies, comprising >2.5 million entries identified in >22,300 genomes. Studies included in DGV are selected from the accessioned data sets in the archival SV databases dbVar (NCBI) and DGVa (EBI), and then further curated for accuracy and validity. The core visualization tool (gbrowse) has been upgraded with additional functions to facilitate data analysis and comparison, and a new query tool has been developed to provide flexible and interactive access to the data. The content from DGV is regularly incorporated into other large-scale genome reference databases and represents a standard data resource for new product and database development, in particular for copy number variation testing in clinical labs. The accurate cataloguing of variants in DGV will continue to enable medical genetics and genome sequencing research.

  2. Managing expectations: assessment of chemistry databases generated by automated extraction of chemical structures from patents.

    Science.gov (United States)

    Senger, Stefan; Bartek, Luca; Papadatos, George; Gaulton, Anna

    2015-12-01

    First public disclosure of new chemical entities often takes place in patents, which makes them an important source of information. However, with an ever increasing number of patent applications, manual processing and curation on such a large scale becomes even more challenging. An alternative approach better suited for this large corpus of documents is the automated extraction of chemical structures. A number of patent chemistry databases generated by using the latter approach are now available but little is known that can help to manage expectations when using them. This study aims to address this by comparing two such freely available sources, SureChEMBL and IBM SIIP (IBM Strategic Intellectual Property Insight Platform), with manually curated commercial databases. When looking at the percentage of chemical structures successfully extracted from a set of patents, using SciFinder as our reference, 59 and 51 % were also found in our comparison in SureChEMBL and IBM SIIP, respectively. When performing this comparison with compounds as starting point, i.e. establishing if for a list of compounds the databases provide the links between chemical structures and patents they appear in, we obtained similar results. SureChEMBL and IBM SIIP found 62 and 59 %, respectively, of the compound-patent pairs obtained from Reaxys. In our comparison of automatically generated vs. manually curated patent chemistry databases, the former successfully provided approximately 60 % of links between chemical structure and patents. It needs to be stressed that only a very limited number of patents and compound-patent pairs were used for our comparison. Nevertheless, our results will hopefully help to manage expectations of users of patent chemistry databases of this type and provide a useful framework for more studies like ours as well as guide future developments of the workflows used for the automated extraction of chemical structures from patents. The challenges we have encountered

  3. The Reticular Chemistry Structure Resource (RCSR) database of, and symbols for, crystal nets.

    Science.gov (United States)

    O'Keeffe, Michael; Peskov, Maxim A; Ramsden, Stuart J; Yaghi, Omar M

    2008-12-01

    During the past decade, interest has grown tremendously in the design and synthesis of crystalline materials constructed from molecular clusters linked by extended groups of atoms. Most notable are metal-organic frameworks (MOFs), in which polyatomic inorganic metal-containing clusters are joined by polytopic linkers. (Although these materials are sometimes referred to as coordination polymers, we prefer to differentiate them, because MOFs are based on strong linkages that yield robust frameworks.) The realization that MOFs could be designed and synthesized in a rational way from molecular building blocks led to the emergence of a discipline that we call reticular chemistry. MOFs can be represented as a special kind of graph called a periodic net. Such descriptions date back to the earliest crystallographic studies but have become much more common recently because thousands of new structures and hundreds of underlying nets have been reported. In the simplest cases (e.g., the structure of diamond), the atoms in the crystal become the vertices of the net, and bonds are the links (edges) that connect them. In the case of MOFs, polyatomic groups act as the vertices and edges of the net. Because of the explosive growth in this area, a need has arisen for a universal system of nomenclature, classification, identification, and retrieval of these topological structures. We have developed a system of symbols for the identification of three periodic nets of interest, and this system is now in wide use. In this Account, we explain the underlying methodology of assigning symbols and describe the Reticular Chemistry Structure Resource (RCSR), in which about 1600 such nets are collected and illustrated in a database that can be searched by symbol, name, keywords, and attributes. The resource also contains searchable data for polyhedra and layers. The database entries come from systematic enumerations or from known chemical compounds or both. In the latter case, references to

  4. OECD Structural Analysis Databases: Sectoral Principles in the Study of Markets for Goods and Services

    Directory of Open Access Journals (Sweden)

    Marina D. Simonova

    2015-01-01

    Full Text Available This study focuses on the characteristics of the information database of the OECD structural business statistics in the analysis of markets of goods and services, and macroeconomic trends. The system of indicators of structural statistics is presented in OECD publications and on-line access to a wide range of users. Collected data sources generated by the OECD offices are based on the national statistical offices of country-members, Russia and the BRICS. Data on the development of economic sectors are calculated according to the methodology of individual countries, regional and international standards: annual national accounts of countries, annual industry and business surveys, methodology of short-term indicators, statistics of international trade in goods. Data are aggregated on the basis of complex indicators statements of the enterprises' questionnaire and business surveys. Information system of structural statistics which is available and continuously updated, has certain features. It is composed of several subsystems: Structural Statistics on Industry and Services, EU entrepreneurship statistics, Indicators of Industry and Services, International Trade in Commodities Statistics. The grouping of industries is based on the International standard industrial classification of all economic activities (ISIC. Classification of foreign trade flows is made in accordance with the Harmonized system of description and coding of goods. The structural statistics databases comprise four classes of industries' grouping according to the technology intensity. The paper discusses the main reasons for the non-comparability of data in the subsystems in certain time intervals.

  5. CCDC 748782: Experimental Crystal Structure Determination : (1-Methyl-3-n-propylimidazol-2-ylidene)-bromo-dicarbonyl-(eta^5^-cyclopentadienyl)-molybdenum

    KAUST Repository

    Li, Shenyu

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 788104: Experimental Crystal Structure Determination : bis(mu~2~-Chloro)-bis(hydrogen-bis(diphenylphosphinito-P,P')-palladium) dichloromethane solvate

    KAUST Repository

    Marziale, Alexander N.

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 969732: Experimental Crystal Structure Determination : catena-[hexakis(mu-isonicotinato)-hexakis(mu-isophthalato)-(mu-oxo)-diaqua-(hydroxo)-tri-chromium-hexa-zinc methanol solvate

    KAUST Repository

    Schoedel, Alexander

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 969735: Experimental Crystal Structure Determination : catena-[hexakis(mu-isonicotinato)-hexakis(mu-5-nitroisophthalato)-(mu-oxo)-diaqua-hydroxy-tri-chromium-hexa-zinc methanol solvate

    KAUST Repository

    Schoedel, Alexander

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 969734: Experimental Crystal Structure Determination : catena-[hexakis(mu-isonicotinato)-hexakis(mu-5-aminoisophthalato)-(mu-oxo)-diaqua-hydroxy-tri-chromium-hexa-zinc methanol solvate dihydrate

    KAUST Repository

    Schoedel, Alexander

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 969731: Experimental Crystal Structure Determination : catena-[hexakis(mu-2,5-furandicarboxylato)-hexakis(mu-isonicotinato)-(mu-oxo)-tris(methanol)-tri-chromium-hexa-zinc methanol solvate

    KAUST Repository

    Schoedel, Alexander

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 961639: Experimental Crystal Structure Determination : 3-Cyclopropyl-1-(2,6-diisopropylphenyl)-1H-imidazol-3-ium chloride monohydrate

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 945381: Experimental Crystal Structure Determination : 1-Cyclododecyl-3-(4-hydroxy-2,6-dimethylphenyl)-1H-imidazol-3-ium chloride chloroform solvate

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 866162: Experimental Crystal Structure Determination : dichloro-(1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene)-(2-(isopropoxycarbonyl)-5-methoxybenzylidene)-ruthenium dichloromethane solvate

    KAUST Repository

    Leitgeb, A.

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 889632: Experimental Crystal Structure Determination : Dichloro-bis(mu~2~-pentane-1,5-diylbis(di-t-butylphosphine))-dihydrido-di-rhodium

    KAUST Repository

    Hayashi, Yukiko

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 896035: Experimental Crystal Structure Determination : (2-((2',6'-Dimethoxybiphenyl-2-yl)(2,6-dimethoxyphenyl)phosphino)benzenesulfonato)-methyl-pyridine-palladium

    KAUST Repository

    Neuwald, Boris

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 1477675: Experimental Crystal Structure Determination : (1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene)-trimethyl-indium

    KAUST Repository

    Wu, Melissa M.

    2017-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 748784: Experimental Crystal Structure Determination : (1,3-Di-n-propylimidazol-2-ylidene)-bromo-dicarbonyl-(eta^5^-cyclopentadienyl)-molybdenum

    KAUST Repository

    Li, Shenyu

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 860713: Experimental Crystal Structure Determination : catena-[dimethylammonium (mu-5,5'-ethyne-1,2-diyldiisophthalato)-indium N,N-dimethylformamide dimethyl sulfoxide solvate monohydrate

    KAUST Repository

    Zheng, Bing

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 770990: Experimental Crystal Structure Determination : catena-[(mu~2~-trans-4,4'-stilbenedicarboxylato)-(1,10-phenanthroline)-zinc(ii)

    KAUST Repository

    Kole, G.K.

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 1477682: Experimental Crystal Structure Determination : (1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene)-trimethyl-indium

    KAUST Repository

    Wu, Melissa M.

    2017-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 879684: Experimental Crystal Structure Determination : chloro-(2,6-bis((bis(cyclopentyl)phosphino)oxy)-4-(ethoxycarbonyl)phenyl)-nickel(ii)

    KAUST Repository

    Chen, Tao

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 889630: Experimental Crystal Structure Determination : Chloro-(eta^2^-pent-2-ene-1,5-diylbis(di-t-butylphosphine))-rhodium

    KAUST Repository

    Hayashi, Yukiko

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 813382: Experimental Crystal Structure Determination : cis-bis(1-Methyl-3-propyl-2,3-dihydro-1H-benzimidazol-2-ylidene)-bis(thiocyanato)-nickel(ii)

    KAUST Repository

    Jothibasu, R.

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 1477677: Experimental Crystal Structure Determination : (1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)-trimethyl-gallium

    KAUST Repository

    Wu, Melissa M.

    2017-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 897155: Experimental Crystal Structure Determination : (2-(bis(2-methoxyphenyl)phosphino)benzenesulfonato)-(2-((2-methoxyphenyl)(methyl)phosphino)benzenesulfonato)-palladium(ii) methanol solvate

    KAUST Repository

    Rünzi, Thomas

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 879686: Experimental Crystal Structure Determination : (3,5-Di-t-butyl-2,6-bis((diphenylphosphino)oxy)phenyl)-iodo-nickel(ii)

    KAUST Repository

    Chen, Tao

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 910701: Experimental Crystal Structure Determination : Tricarbonyl-(eta^5^-5-oxido-4,6-diphenyl-cyclopenta[c]furanyl)-iron

    KAUST Repository

    Dentel, H.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 876822: Experimental Crystal Structure Determination : Dichloro-(1-cyclopentyl-3-mesityl-2,3-dihydro-1H-imidazol-2-ylidene)-(2-(isopropoxy)benzylidene)-ruthenium

    KAUST Repository

    Rouen, Mathieu

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 900614: Experimental Crystal Structure Determination : bis(mu~2~-trifluoromethanethiolato)-bis(2,9-dimethyl-1,10-phenanthroline)-di-copper

    KAUST Repository

    Weng, Zhiqiang

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 813380: Experimental Crystal Structure Determination : trans-bis(1,3-Dibenzyl-2,3-dihydro-1H-benzimidazol-2-ylidene)-bis(thiocyanato)-nickel(ii)

    KAUST Repository

    Jothibasu, R.

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 788105: Experimental Crystal Structure Determination : bis(mu~2~-chloro)-bis(2-((diisopropylphosphino)oxy)biphenyl-3-yl)-di-palladium

    KAUST Repository

    Marziale, Alexander N.

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 810641: Experimental Crystal Structure Determination : Acetonitrile-(1,3-dimesitylimidazol-2-ylidene)-dicarbonyl-(eta^5^-cyclopentadienyl)-molybdenum tetrafluoroborate

    KAUST Repository

    Li, Shenyu

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 782643: Experimental Crystal Structure Determination : tetrakis(mu~2~-4,5-imidazoledicarboxylato)-tetrakis(1,2-propanediamine)-tetra-cobalt octacosahydrate

    KAUST Repository

    Wang, Shuang

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 873769: Experimental Crystal Structure Determination : (1,3-bis(2,6-Di-isopropylphenyl)imidazol-2-ylidene)-(formato-O)-hydrido-(tricyclohexylphosphine)-palladium tetrahydrofuran solvate

    KAUST Repository

    Broggi, Julie

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 865898: Experimental Crystal Structure Determination : tris(pentafluorophenyl)-(3-((tri-t-butylphosphoranyl)methyl)dihydrofuran-2(3H)-one)-aluminium

    KAUST Repository

    Zhang, Yuetao

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 949812: Experimental Crystal Structure Determination : Fluoro-(2,9-di-t-butyl-1,10-phenanthroline)-copper(i) triethylamine tris(hydrogen fluoride)

    KAUST Repository

    Liu, Yanpin

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 949813: Experimental Crystal Structure Determination : (2,9-Di-t-butyl-1,10-phenanthroline)-bis(hydrogen fluoride)-copper

    KAUST Repository

    Liu, Yanpin

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 945080: Experimental Crystal Structure Determination : 5,5'-((Dimethylstannanediyl)dibiphenyl-2',2-diyl)bis(5-methyl-5H-dibenzo[b,d]stannole)

    KAUST Repository

    Zeng, Zebing

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 1440038: Experimental Crystal Structure Determination : catena-[(mu-biphenyl-3,3',5,5'-tetracarboxylato)-bis(mu-hydroxo)-di-indium dideuterium

    KAUST Repository

    Savage, Mathew

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 1440041: Experimental Crystal Structure Determination : catena-[(mu-biphenyl-3,3',5,5'-tetracarboxylato)-bis(mu-hydroxo)-di-indium dideuterium

    KAUST Repository

    Savage, Mathew

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 1043466: Experimental Crystal Structure Determination : catena-[(mu-biphenyl-3,3',5,5'-tetracarboxylato)-bis(mu-hydroxo)-di-indium perdeuteromethane

    KAUST Repository

    Savage, Mathew

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 1440039: Experimental Crystal Structure Determination : catena-[(mu-biphenyl-3,3',5,5'-tetracarboxylato)-bis(mu-hydroxo)-di-indium dideuterium

    KAUST Repository

    Savage, Mathew

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 1043467: Experimental Crystal Structure Determination : catena-[(mu-biphenyl-3,3',5,5'-tetracarboxylato)-bis(mu-hydroxo)-di-indium perdeuteromethane

    KAUST Repository

    Savage, Mathew

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 1043464: Experimental Crystal Structure Determination : catena-[(mu-3,3',5,5'-tetracarboxylatobiphenyl)-bis(mu-hydroxo)-di-indium

    KAUST Repository

    Savage, Mathew

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 1043465: Experimental Crystal Structure Determination : catena-[(mu-biphenyl-3,3',5,5'-tetracarboxylato)-bis(mu-hydroxo)-di-indium perdeuteromethane

    KAUST Repository

    Savage, Mathew

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 1440040: Experimental Crystal Structure Determination : catena-[(mu-biphenyl-3,3',5,5'-tetracarboxylato)-bis(mu-hydroxo)-di-indium dideuterium

    KAUST Repository

    Savage, Mathew

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 1440042: Experimental Crystal Structure Determination : catena-[(mu-biphenyl-3,3',5,5'-tetracarboxylato)-bis(mu-hydroxo)-di-indium dideuterium

    KAUST Repository

    Savage, Mathew

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 1444726: Experimental Crystal Structure Determination : catena-[bis(mu-4-(pyrimidin-5-yl)benzoato)-(mu-iodo)-di-copper N,N-dimethylformamide solvate hydrate

    KAUST Repository

    Abdul Halim, Racha Ghassan

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 1044642: Experimental Crystal Structure Determination : catena-[(mu-5-[(pyridin-4-ylcarbonyl)amino]benzene-1,3-dicarboxylato)-copper unknown solvate

    KAUST Repository

    Chen, Zhijie

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 1063885: Experimental Crystal Structure Determination : (2-(bis(2-methoxyphenyl)phosphanyl)benzene-1-sulfonato)-(1-(furan-2-yl)ethan-1-ido)-palladium benzene solvate

    KAUST Repository

    Jian, Zhongbao

    2017-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 993125: Experimental Crystal Structure Determination : Dichloro-bis(9-isobutyl-9-phosphabicyclo[3.3.1]nonane)-(3-phenyl-1H-inden-1-ylidene)-ruthenium

    KAUST Repository

    Manzini, Simone

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 926492: Experimental Crystal Structure Determination : Tricarbonyl-(1,3-bis(2,6-bis(pentan-3-yl)phenyl)imidazol-2-ylidene)-nickel

    KAUST Repository

    Collado, Alba

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 1018247: Experimental Crystal Structure Determination : 5,5'-bis(4-(hexyloxy)phenyl)-2,2'-bi-1,3,4-oxadiazole

    KAUST Repository

    Wang, Haitao

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 1441030: Experimental Crystal Structure Determination : 1,4-bis(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-yl radical

    KAUST Repository

    Hong, Miao

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 1050931: Experimental Crystal Structure Determination : phenyl-(N,N'-(pyridine-2,6-diyl)-bis(P,P-di-t-butyl(phosphinous amide)))-rhodium benzene solvate

    KAUST Repository

    Wang, Yuan

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 1441032: Experimental Crystal Structure Determination : 5-methoxy-1,4-bis(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-1,2,4-triazole

    KAUST Repository

    Hong, Miao

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 1018246: Experimental Crystal Structure Determination : 5,5'-bis(4-(hexyloxy)phenyl)-2,2'-bi-1,3,4-oxadiazole

    KAUST Repository

    Wang, Haitao

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 1408291: Experimental Crystal Structure Determination : catena-[(mu-5-(4H-1,2,4-triazol-4-yl)isophthalato)-copper unknown solvate

    KAUST Repository

    Eubank, Jarrod F.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 954771: Experimental Crystal Structure Determination : Dimethylammonium tri-yttrium tris(4'-(tetrazol-2-id-5-yl)biphenyl-4-carboxylate) tetrahydroxide trihydrate unknown solvate

    KAUST Repository

    Xue, Dongxu

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 954774: Experimental Crystal Structure Determination : Dimethylammonium tri-terbium tris(4'-(tetrazol-2-id-5-yl)biphenyl-4-carboxylate) tetrahydroxide trihydrate unknown solvate

    KAUST Repository

    Xue, Dongxu

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 939502: Experimental Crystal Structure Determination : catena-[hexadecakis(N,N-Dicyclohexyl-N-ethyl-N-methylammonium) icosahectakis(mu2-oxo)-hexapentaconta(germanium-silicon)

    KAUST Repository

    Yu, Zheng-Bao

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 897157: Experimental Crystal Structure Determination : (2-(bis(2-methoxyphenyl)phosphino)benzenesulfonato)(2-(ethyl(2-methoxyphenyl)phosphino)benzenesulfonato)palladium methanol solvate

    KAUST Repository

    Rünzi, Thomas

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 992954: Experimental Crystal Structure Determination : chloro-bis(1-cyclododecyl-3-mesitylimidazol-2-ylidene)-(2-(isopropoxy)benzylidene)-ruthenium tetrafluoroborate ethyl acetate solvate

    KAUST Repository

    Rouen, Mathieu

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 976892: Experimental Crystal Structure Determination : Hydrido-(eta^5^-3-phenylindenyl)-bis(9-isobutyl-9-phosphabicyclo[3.3.1]nonane)-ruthenium

    KAUST Repository

    Manzini, Simone

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 1444727: Experimental Crystal Structure Determination : catena-[bis(mu-4-(pyrimidin-5-yl)benzoato)-(mu-iodo)-di-copper 1-methylpyrrolidin-2-one hydrate

    KAUST Repository

    Abdul Halim, Racha Ghassan

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 954776: Experimental Crystal Structure Determination : Dimethylammonium tri-yttrium tris(4-(1H-tetrazol-5-yl)benzoate) tetrahydroxide nonacosahydrate

    KAUST Repository

    Xue, Dongxu

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 773825: Experimental Crystal Structure Determination : Methyl 3,10-dioxa-2-azatricyclo[6.2.1.0^2,6^]undecane-4-carboxylate

    KAUST Repository

    Moosa, Basem

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 1420585: Experimental Crystal Structure Determination : catena-[(mu-22,25-bis(4-carboxyphenyl)[11,21:24,31-terphenyl]-14,34-dicarboxylato)-calcium ethane

    KAUST Repository

    Plonka, Anna M.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 1420584: Experimental Crystal Structure Determination : catena-[(mu-22,25-bis(4-carboxyphenyl)[11,21:24,31-terphenyl]-14,34-dicarboxylato)-calcium ethylene

    KAUST Repository

    Plonka, Anna M.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 928609: Experimental Crystal Structure Determination : catena-[(mu7-Biphenyl-2,4,4',6-tetracarboxylato)-triaqua-di-cadmium(ii) monohydrate

    KAUST Repository

    Lou, Xin-Hua

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 1046719: Experimental Crystal Structure Determination : catena-[(mu-2,5-dioxidoterephthalato)-(mu-carbon dioxide)-di-zinc unknown solvate

    KAUST Repository

    Luo, Feng

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 1420583: Experimental Crystal Structure Determination : catena-[(mu-22,25-bis(4-carboxyphenyl)[11,21:24,31-terphenyl]-14,34-dicarboxylato)-calcium acetylene

    KAUST Repository

    Plonka, Anna M.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 928611: Experimental Crystal Structure Determination : catena-[(mu8-Biphenyl-2,4,4',6-tetracarboxylato)-di-zinc(ii)

    KAUST Repository

    Lou, Xin-Hua

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 1024810: Experimental Crystal Structure Determination : 1,3-bis(2,6-Dimethylphenyl)-1,3-dihydro-2H-imidazole-2-selenone

    KAUST Repository

    Vummaleti, Sai V. C.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 1024807: Experimental Crystal Structure Determination : 1,3-bis(Adamantan-1-yl)-1,3-dihydro-2H-imidazole-2-selenone

    KAUST Repository

    Vummaleti, Sai V. C.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 1030163: Experimental Crystal Structure Determination : (mu-phenolato)-bis(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)-di-gold tetrafluoroborate dichloromethane solvate

    KAUST Repository

    Gómez-Suárez, Adrián

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 1004905: Experimental Crystal Structure Determination : 5,11-Dimesitylindeno[2,1-b]indeno[1',2':4,5]thieno[2,3-d]thiophene

    KAUST Repository

    Shi, Xueliang

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 1017114: Experimental Crystal Structure Determination : dimethyl 4,7-bis(thiophen-2-yl)-2,1,3-benzothiadiazole-5,6-dicarboxylate

    KAUST Repository

    Nielsen, Christian B.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 1035382: Experimental Crystal Structure Determination : 5,6-difluoro-4,7-bis(2-thienyl)-2,1,3-benzothiadiazole

    KAUST Repository

    Nielsen, Christian B.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 1010351: Experimental Crystal Structure Determination : (eta3-but-1-en-3-yl)-((1,2-phenylenebis(methylene))bis(di-t-butylphosphino))-palladium trifluoromethanesulfonate

    KAUST Repository

    Roesle, Philipp

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 977700: Experimental Crystal Structure Determination : Acetone-(2-(bis(2-methoxyphenyl)phosphino)-N-(2,6-di-isopropylphenyl)benzenesulfonamidato)-methyl-palladium pentane solvate

    KAUST Repository

    Jian, Zhongbao

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 1477676: Experimental Crystal Structure Determination : (1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)-trimethyl-indium

    KAUST Repository

    Wu, Melissa M.

    2017-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 1056509: Experimental Crystal Structure Determination : dodecakis(mu5-Benzene-1,3-dithiolato)-tetrakis(triphenylphosphine)-nonacosa-silver N,N-dimethylformamide solvate

    KAUST Repository

    AbdulHalim, Lina G.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 1477674: Experimental Crystal Structure Determination : (1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene)-trimethyl-gallium

    KAUST Repository

    Wu, Melissa M.

    2017-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 1477681: Experimental Crystal Structure Determination : (1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene)-trimethyl-gallium

    KAUST Repository

    Wu, Melissa M.

    2017-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 928610: Experimental Crystal Structure Determination : catena-[(mu~5~-Biphenyl-2,4,4',6-tetracarboxylato)-tetrakis(N,N-dimethylacetamide-O)-di-lead(ii)

    KAUST Repository

    Lou, Xin-Hua

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 1010349: Experimental Crystal Structure Determination : aqua-(ethane-1,2-diylbis(di-t-butylphosphine))-(trifluoromethanesulfonato)-palladium(ii) trifluoromethanesulfonate

    KAUST Repository

    Roesle, Philipp

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 1010348: Experimental Crystal Structure Determination : bis(ethane-1,2-diylbis(di-t-butylphosphine))-(mu-carbonyl)-(mu-hydrido)-di-palladium trifluoromethanesulfonate

    KAUST Repository

    Roesle, Philipp

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 1468926: Experimental Crystal Structure Determination : benzo[4,5]cyclohepta[1,2-b]fluorene-5,13-dione

    KAUST Repository

    Yang, Xuejin

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 1449333: Experimental Crystal Structure Determination : Acetato-(1,3-bis(2,6-di-isopropylphenyl)imidazolidin-2-ylidene)-silver(i) dichloromethane solvate

    KAUST Repository

    Wong, Valerie H. L.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 1449335: Experimental Crystal Structure Determination : (1,3-bis(2,6-di-isopropylphenyl)imidazolidin-2-ylidene)-(4-methylbenzoato)-silver(i) dichloromethane solvate

    KAUST Repository

    Wong, Valerie H. L.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 943024: Experimental Crystal Structure Determination : (mu~3~-Oxo)-hexakis(mu~2~-4-ammoniobenzoato)-tris(methanol)-tri-chromium heptanitrate chloroform methanol solvate hydrate

    KAUST Repository

    Elsaidi, Sameh K.

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 959634: Experimental Crystal Structure Determination : octakis(mu~3~-Hydroxo)-undecakis(mu~2~-2-fluorobenzoato)-(N,N-dimethylformamide)-nitrato-hexa-aqua-hexa-terbium

    KAUST Repository

    Guillerm, Vincent

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 1047858: Experimental Crystal Structure Determination : catena-[propane-1,3-diaminium tetrakis(mu-selenido)-germanium-manganese tetrahydropyrimidin-2(1H)-one solvate

    KAUST Repository

    Zhang, Guodong

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 1530235: Experimental Crystal Structure Determination : chloro-[p-cymene]-(4,4',5,5'-tetrahydro-1H,1'H-2,2'-bi-imidazole)-ruthenium chloride

    KAUST Repository

    Guan, Chao

    2017-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 1029958: Experimental Crystal Structure Determination : catena-[tetrakis(triethylammonium) tetrakis(mu-1,3,5-benzenetricarboxylato)-tri-cobalt

    KAUST Repository

    Lu, Hai-Sheng

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 997386: Experimental Crystal Structure Determination : 1,1'-methylenebis(3-(2-furyl)-1H-imidazol-3-ium) bis(hexafluorophosphate) acetonitrile solvate

    KAUST Repository

    Rieb, Julia

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 999630: Experimental Crystal Structure Determination : dibenzyl-(2,2'-(((2-phenylethyl)imino)bis(methylene))bis(4,6-di-t-butylphenolato))-zirconium toluene solvate

    KAUST Repository

    Gowda, Ravikumar R.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 1402057: Experimental Crystal Structure Determination : pentakis(tetra-n-butylammonium) tetrakis(mu-oxalato)-dodecachloro-tetranitrosyl-ethanol-tetra-ruthenium-dysprosium sesquihydrate

    KAUST Repository

    Kuhn, Paul-Steffen

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 1005759: Experimental Crystal Structure Determination : (mu2-eta4,eta4-Bi-cyclopentadienyl)-bis(eta5-cyclopentadienyl)-di-rhodium

    KAUST Repository

    Mohapatra, Swagat K.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 1019650: Experimental Crystal Structure Determination : (dibenzo[c,pqr]tetraphene-7,14-diyldiethyne-2,1-diyl)bis(trimethylsilane)

    KAUST Repository

    Stevens, Loah A.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 1521591: Experimental Crystal Structure Determination : dotriacontakis(mu-2,4-dimethylbenzenethiolato)-octakis(triphenylphosphine)-heptahexaconta-silver tris(tetraphenylborate) unknown solvate

    KAUST Repository

    Alhilaly, Mohammad J.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 1006896: Experimental Crystal Structure Determination : 1,3,5-tris(4-(2,4-Diamino-1,3,5-triazin-6-yl)phenyl)benzene unknown solvate

    KAUST Repository

    Li, Peng

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 1428877: Experimental Crystal Structure Determination : tetraphenylphosphonium octadecakis(mu-2,4-dimethylbenzenethiolato)-pentacosa-silver n-hexane dichloromethane solvate

    KAUST Repository

    Joshi, Chakra Prasad

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 932347: Experimental Crystal Structure Determination : Chloro-(eta^2^,eta^2^-cyclo-octa-1,5-diene)-(1-cyclopentyl-3-mesitylimidazol-2-ylidene)-iridium

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 959340: Experimental Crystal Structure Determination : Dicarbonyl-chloro-(1-cyclooctyl-3-mesityl-2,3-dihydro-1H-imidazol-2-ylidene)-iridium

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 927645: Experimental Crystal Structure Determination : Chloro-(1-cyclododecyl-3-mesitylimidazol-2-ylidene)-(eta^2^,eta^2^-cyclo-octa-1,5-diene)-iridium

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 954773: Experimental Crystal Structure Determination : Dimethylammonium tri-terbium tris(4-(tetrazol-2-id-5-yl)benzoate) tetrahydroxide trihydrate unknown solvate

    KAUST Repository

    Xue, Dongxu

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 954775: Experimental Crystal Structure Determination : Dimethylammonium tri-terbium tris(2-fluoro-4-(1H-tetrazol-5-yl)benzoate) tetrahydroxide tetradecahydrate

    KAUST Repository

    Xue, Dongxu

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 855130: Experimental Crystal Structure Determination : catena-[(mu~16~-5,5',5'',5'''-(1,2,4,5-Benzenetetrakis(4-methoxyphenylazo)tetraisophthalato))-triaqua-dimethylformamide-tetra-copper

    KAUST Repository

    Eubank, J.F.

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 855128: Experimental Crystal Structure Determination : catena-[(mu~16~-5,5',5'',5'''-(1,2,4,5-Benzenetetramethoxy)tetraisophthalato)-tetraaqua-tetra-copper

    KAUST Repository

    Eubank, J.F.

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 1433704: Experimental Crystal Structure Determination : 5-(3-(4-chlorophenyl)-3-oxo-1-phenylpropyl)-5-methylfuran-2(5H)-one

    KAUST Repository

    Guo, Hao

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 948058: Experimental Crystal Structure Determination : (mu~3~-Oxo)-hexakis(mu~2~-isonicotinamide)-nitrato-diaqua-tri-chromium hexanitrate dihydrate

    KAUST Repository

    Schoedel, Alexander

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 965627: Experimental Crystal Structure Determination : trichloro-(1,1'-(pyridine-2,6-diyl)bis(N-(4-methylphenyl)ethanimine))-chromium(iii) dichloromethane solvate hemihydrate

    KAUST Repository

    Gong, Dirong

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 948059: Experimental Crystal Structure Determination : catena-[(mu3-Oxo)-hexakis(mu3-isonicotonato)-triaqua-tri-chromium-tri-silver tetranitrate hydrate

    KAUST Repository

    Schoedel, Alexander

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 965626: Experimental Crystal Structure Determination : trichloro-((pyridine-2,6-diyl)bis(N-(2,6-diisopropylphenyl)methanimine))-chromium(iii)

    KAUST Repository

    Gong, Dirong

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 948060: Experimental Crystal Structure Determination : catena-[bis(mu3-Oxo)-dodecakis(mu3-isonicotonato)-hexaqua-hexa-chromium-hexa-silver hexanitrate bis(tetrafluoroborate) hydrate

    KAUST Repository

    Schoedel, Alexander

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 965628: Experimental Crystal Structure Determination : trichloro-(2,6-bis(1H-pyrazol-1-yl)pyridine)-chromium(iii) N,N-dimethylformamide solvate

    KAUST Repository

    Gong, Dirong

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 939289: Experimental Crystal Structure Determination : Chloro-(1-mesityl-3-(2,6,6-trimethylbicyclo[3.1.1]hept-3-yl)imidazol-2-ylidene)-gold

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 926491: Experimental Crystal Structure Determination : Chloro-(1,3-bis(2,6-bis(pentan-3-yl)phenyl)imidazol-2-ylidene)-gold

    KAUST Repository

    Collado, Alba

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 1044083: Experimental Crystal Structure Determination : catena-[(mu-5-(5-amino-1H-tetrazol-1-yl)isophthalato)-copper unknown solvate

    KAUST Repository

    Hu, Tong-Liang

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 1404072: Experimental Crystal Structure Determination : difluoro(2-((pentafluorophenyl)(5-(triphenylvinyl)-2H-pyrrol-2-ylidene)methyl)-5-(triphenylvinyl)-1H-pyrrolato)borate

    KAUST Repository

    Chua, Ming Hui

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 1408398: Experimental Crystal Structure Determination : catena-(tris(mu-5,5'-diazene-1,2-diyldi-isophthalato)-bis(mu-oxo)-hexa-aqua-hexa-indium hydrate)

    KAUST Repository

    Cairns, Amy J.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 1408397: Experimental Crystal Structure Determination : catena-(tris(mu-5,5'-diazene-1,2-diyldi-isophthalato)-bis(mu-oxo)-hexa-aqua-hexa-indium hydrate)

    KAUST Repository

    Cairns, Amy J.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 977701: Experimental Crystal Structure Determination : (2-(bis(2-Methoxyphenyl)phosphino)-N-(2-(trifluoromethyl)phenyl)benzenesulfonamidato)-(dimethyl sulfoxide)-methyl-palladium

    KAUST Repository

    Jian, Zhongbao

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 973622: Experimental Crystal Structure Determination : (2-(bis(2-Methoxyphenyl)phosphino)-N-(2-(trifluoromethyl)phenyl)benzenesulfonamidato)-methyl-pyridine-palladium dichloromethane solvate

    KAUST Repository

    Jian, Zhongbao

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 843466: Experimental Crystal Structure Determination : Dichloro-(1-cyclododecyl-3-mesitylimidazolidin-2-ylidene)-(3-phenyl-1H-inden-1-ylidene)-(tricyclohexylphosphine)-ruthenium unknown solvate

    KAUST Repository

    Rouen, Mathieu

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 933140: Experimental Crystal Structure Determination : (2-(bis(2-(Trifluoromethyl)phenyl)phosphino)benzenesulfonato)-(2,6-dimethylpyridine)-methyl-palladium

    KAUST Repository

    Neuwald, B.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 933137: Experimental Crystal Structure Determination : (2-(bis(2-Methoxy-3,6-dimethylphenyl)phosphino)benzenesulfonato)-(2,6-dimethylpyridine)-methyl-palladium

    KAUST Repository

    Neuwald, B.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 894986: Experimental Crystal Structure Determination : (2-(1,3-Dimesityl-1,3,2-diazaphospholidin-2-yl)benzenesulfonato)-methyl-pyridine-palladium(ii)

    KAUST Repository

    Wucher, Philipp

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 933136: Experimental Crystal Structure Determination : (2-(bis(2,6-Di-isopropoxyphenyl)phosphino)benzenesulfonato)-(2,6-dimethylpyridine)-methyl-palladium

    KAUST Repository

    Neuwald, B.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 865899: Experimental Crystal Structure Determination : (1-Methoxy-2-methyl-3-(tri-t-butylphosphoranyl)prop-1-en-1-ol)-tris(perfluorophenyl)-aluminium

    KAUST Repository

    Zhang, Yuetao

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 973618: Experimental Crystal Structure Determination : Chloro-(2-(bis(2-methoxyphenyl)phosphino)-N-(2,6-di-isopropylphenyl)benzenesulfonamide)-methyl-palladium dichloromethane solvate

    KAUST Repository

    Jian, Zhongbao

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 933141: Experimental Crystal Structure Determination : (2-(bis(2,4,6-Trimethoxyphenyl)phosphino)benzenesulfonato)-(2,6-dimethylpyridine)-methyl-palladium dichloromethane solvate

    KAUST Repository

    Neuwald, B.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 957250: Experimental Crystal Structure Determination : 1,3-Di-t-butyl-1H-imidazol-3-ium bis(methoxycarbonyl)methanide

    KAUST Repository

    Zhang, Yuetao

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 933138: Experimental Crystal Structure Determination : (2-(bis(Biphenyl-2-yl)phosphino)benzenesulfonato)-(2,6-dimethylpyridine)-methyl-palladium

    KAUST Repository

    Neuwald, B.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 973621: Experimental Crystal Structure Determination : (2-(bis(2-Methoxyphenyl)phosphino)-N-(2,6-di-isopropylphenyl)benzenesulfonamidato)-methyl-pyridine-palladium

    KAUST Repository

    Jian, Zhongbao

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 1411424: Experimental Crystal Structure Determination : catena-[dimethylammonium hexakis(mu-fumarato)-octakis(mu-hydroxo)-hexaaqua-hexa-yttrium N,N-dimethylformamide solvate

    KAUST Repository

    Assen, Ayalew H.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 1411423: Experimental Crystal Structure Determination : catena-[dimethylammonium hexakis(mu-fumarato)-octakis(mu-hydroxo)-hexa-terbium N,N-dimethylformamide solvate hexahydrate

    KAUST Repository

    Assen, Ayalew H.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 1410946: Experimental Crystal Structure Determination : catena-[dimethylammonium tris(mu-naphthalene-1,4-dicarboxylato)-tetrakis(mu-hydroxo)-triaqua-tri-terbium(iii) unknown solvate

    KAUST Repository

    Xue, Dongxu

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 1410947: Experimental Crystal Structure Determination : catena-[Dimethylammonium tris(mu4-1,4-naphthalenedicarboxylato)-tetrakis(mu3-hydroxo)-triaqua-tri-yttrium unknown solvate

    KAUST Repository

    Xue, Dongxu

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 1050932: Experimental Crystal Structure Determination : Carbonyl-(N,N'-(pyridin-2-yl-6-ylidene)bis(P,P-di-t-butyl(phosphinous amidato)))-rhodium

    KAUST Repository

    Wang, Yuan

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 954025: Experimental Crystal Structure Determination : 4,14-Dimesityl-9,19-bis(2-(tri-isopropylsilyl)ethynyl)benzo(a,de,l,op)pentacene

    KAUST Repository

    Sun, Zhe

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 1050930: Experimental Crystal Structure Determination : Chloro-(N,N'-(pyridine-2,6-diyl)bis(P,P-di-t-butyl(phosphinous amide)))-rhodium tetrahydrofuran solvate

    KAUST Repository

    Wang, Yuan

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 889631: Experimental Crystal Structure Determination : ((3,4-eta)-1,5-bis(di-t-butylphosphino)pent-3-en-2-one)(chloro)rhodium

    KAUST Repository

    Hayashi, Yukiko

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 812853: Experimental Crystal Structure Determination : 7,14-bis(4-(trifluoromethyl)phenyl)phenanthro[1,10,9,8-opqra]perylene

    KAUST Repository

    Li, Jinling

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 879412: Experimental Crystal Structure Determination : 2,6-bis(4,4-diphenyl-4,5-dihydro-1,3-oxazol-2-yl)pyridine

    KAUST Repository

    Chen, Tao

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 921286: Experimental Crystal Structure Determination : Chloro-(1-cyclododecyl-3-mesityl-2,3-dihydro-1H-imidazol-2-yl)-copper(i)

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 897156: Experimental Crystal Structure Determination : bis(2-(bis(2-methoxyphenyl)phosphino)benzenesulfonato)-palladium(ii) 1,1,2,2-tetrachloroethane solvate

    KAUST Repository

    Rünzi, Thomas

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 896036: Experimental Crystal Structure Determination : (2-((2-(Cyclohexyloxy)phenyl)-(2,6-dimethoxyphenyl)phosphino)benzenesulfonato)-(2,6-dimethylpyridine)-methyl-palladium unknown solvate

    KAUST Repository

    Neuwald, Boris

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 887648: Experimental Crystal Structure Determination : Methyl 3-(2-(4-chlorophenyl)-3,4-dihydroxy-5-oxotetrahydrofuran-2-yl)propanoate

    KAUST Repository

    Zhang, Wen

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 803555: Experimental Crystal Structure Determination : (S,S)-t-Butyl (3,4-dichloro-5-oxo-2,5-dihydrofuran-2-yl)(hydroxy)2-naphthylacetate

    KAUST Repository

    Luo, Jie

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 813381: Experimental Crystal Structure Determination : cis-bis(1,3-Diallyl-2,3-dihydro-1H-benzimidazol-2-ylidene)-bis(thiocyanato)-nickel

    KAUST Repository

    Jothibasu, R.

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 806369: Experimental Crystal Structure Determination : Di-t-butyl 3-((2,6-dichlorophenyl)sulfanyl)-N-((4-methylphenyl)sulfonyl)aspartate

    KAUST Repository

    Zhang, Yan

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 879685: Experimental Crystal Structure Determination : Chloro-(3,5-di-t-butyl-2,6-bis((di-t-butylphosphino)oxy)phenyl)-nickel(ii)

    KAUST Repository

    Chen, Tao

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 820903: Experimental Crystal Structure Determination : (eta^5^-pentamethylcyclopentadienyl)-(1-benzyl-3-[tri(propan-2-yl)-phosphanylidene]triaz-1-ene)-chloro-ruthenium

    KAUST Repository

    Lamberti, Marina

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 938918: Experimental Crystal Structure Determination : (eta^3^-Allyl)-chloro-(1-cyclododecyl-3-(2,6-di-isopropylphenyl)imidazol-2-ylidene)-palladium

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 936702: Experimental Crystal Structure Determination : Chloro-(1-cyclododecyl-3-mesitylimidazol-2-ylidene)-(eta^2^,eta^2^-cyclo-octa-1,5-diene)-rhodium

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 935381: Experimental Crystal Structure Determination : Chloro-(eta^2^,eta^2^-cyclo-octa-1,5-diene)-(1-cyclopentyl-3-mesitylimidazol-2-ylidene)-rhodium

    KAUST Repository

    Queval, Pierre

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 1505385: Experimental Crystal Structure Determination : catena-[bis(mu-pyrazine)-(mu-oxido)-(mu-fluoro)-tetrafluoro-nickel(ii)-niobium(v) dihydrate

    KAUST Repository

    Bhatt, Prashant

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 1410948: Experimental Crystal Structure Determination : catena-[Dimethylammonium tris(mu4-1,4-naphthalenedicarboxylato)-tetrakis(mu3-hydroxo)-triaqua-tri-europium unknown solvate

    KAUST Repository

    Xue, Dongxu

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 1003816: Experimental Crystal Structure Determination : 6,12-bis(4-nonylphenyl)[1]benzothieno[2',3':4,5]pentaleno[1,2-b][1]benzothiophene

    KAUST Repository

    Dai, Gaole

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 866711: Experimental Crystal Structure Determination : catena-((mu~12~-5,5',5''-(Benzene-1,3,5-triyltris(methyleneoxy))-tri-isophthalato)-hexa-aqua-hexa-copper)

    KAUST Repository

    Eubank, J.F.

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 1434046: Experimental Crystal Structure Determination : 1,9-bis(Hexyloxy)-7,15-bis(pentafluorophenyl)dibenzo[de,op]pentacene

    KAUST Repository

    Hu, Pan

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 1434048: Experimental Crystal Structure Determination : 1-(Hexyloxy)-7,13-dimesitylbenzo[fg]indeno[1,2-b]anthracene toluene solvate

    KAUST Repository

    Hu, Pan

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 1419408: Experimental Crystal Structure Determination : (benzo[h]quinolin-10-ylmethylene)-dichloro-(1,3-bis(2,5-dimethylphenyl)imidazolidin-2-ylidene)-ruthenium

    KAUST Repository

    Pump, Eva

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 1419409: Experimental Crystal Structure Determination : (benzo[h]quinolin-10-ylmethylene)-dichloro-(1,3-bis(2-methylphenyl)imidazolidin-2-ylidene)-ruthenium

    KAUST Repository

    Pump, Eva

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 977279: Experimental Crystal Structure Determination : dichloro-(1,3-dimesitylimidazolidin-2-ylidene)-(2-(ethoxycarbonyl)-4-nitrobenzylidene)-ruthenium unknown solvate

    KAUST Repository

    Pump, Eva

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 1419407: Experimental Crystal Structure Determination : (benzo[h]quinolin-10-ylmethylene)-dichloro-(1,3-dimesitylimidazolidin-2-ylidene)-ruthenium dichloromethane solvate

    KAUST Repository

    Pump, Eva

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 1014178: Experimental Crystal Structure Determination : (2,2'-bipyridine-6,6'-dicarboxylato)-bis(6-methoxyisoquinoline)-ruthenium methanol solvate trihydrate

    KAUST Repository

    Richmond, Craig J.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 992440: Experimental Crystal Structure Determination : hydrido-((1,2-phenylenebis(methylene))bis(bis(adamantan-1-yl)phosphine))-triphenylphosphine-palladium(ii) trifluoromethanesulfonate methanol solvate

    KAUST Repository

    Christl, Josefine T.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 914601: Experimental Crystal Structure Determination : catena-(bis(mu~2~-4,4'-Ethyne-1,2-diyldipyridine)-(mu~2~-hexafluorosilicato)-copper(ii) methanol solvate)

    KAUST Repository

    Nugent, P.

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 914600: Experimental Crystal Structure Determination : catena-(bis(mu~2~-4,4'-Ethyne-1,2-diyldipyridine)-(mu~2~-hexafluorosilicato)-copper(ii) unknown solvate)

    KAUST Repository

    Nugent, P.

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 1061183: Experimental Crystal Structure Determination : catena-[hexakis(mu-4-(3,5-dicarboxylatophenyl)pyrazolato)-bis(mu-oxo)-dodecaoxo-dodeca-copper unknown solvate

    KAUST Repository

    Gao, Wen-Yang

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 1008483: Experimental Crystal Structure Determination : 7,16-bis(4-nonylphenyl)anthra[2',3':4,5]pentaleno[1,2-b]anthracene

    KAUST Repository

    Dai, Gaole

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 1449329: Experimental Crystal Structure Determination : Acetato-(1,3-bis(2,6-diisopropylphenyl)-2,3-dihydro-1H-imidazol-2-ylidene)-silver(i)

    KAUST Repository

    Wong, Valerie H. L.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 1449334: Experimental Crystal Structure Determination : Benzoato-(1,3-bis(2,6-di-isopropylphenyl)imidazolidin-2-ylidene)-silver(i) dichloromethane solvate

    KAUST Repository

    Wong, Valerie H. L.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 1468927: Experimental Crystal Structure Determination : 5,13-dimesitylbenzo[4,5]cyclohepta[1,2-b]fluorene acetonitrile solvate

    KAUST Repository

    Yang, Xuejin

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 1449336: Experimental Crystal Structure Determination : (1,3-bis(2,6-di-isopropylphenyl)imidazolidin-2-ylidene)-(4-chlorobenzoato)-silver(i) dichloromethane solvate

    KAUST Repository

    Wong, Valerie H. L.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 1433193: Experimental Crystal Structure Determination : (1,3-bis(2,7-dicyclohexyl-1-naphthyl)imidazolidin-2-ylidene)-dicarbonyl-chloro-iridium

    KAUST Repository

    Sipos, Gellért

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. Toxicity of ionic liquids: database and prediction via quantitative structure-activity relationship method.

    Science.gov (United States)

    Zhao, Yongsheng; Zhao, Jihong; Huang, Ying; Zhou, Qing; Zhang, Xiangping; Zhang, Suojiang

    2014-08-15

    A comprehensive database on toxicity of ionic liquids (ILs) is established. The database includes over 4000 pieces of data. Based on the database, the relationship between IL's structure and its toxicity has been analyzed qualitatively. Furthermore, Quantitative Structure-Activity relationships (QSAR) model is conducted to predict the toxicities (EC50 values) of various ILs toward the Leukemia rat cell line IPC-81. Four parameters selected by the heuristic method (HM) are used to perform the studies of multiple linear regression (MLR) and support vector machine (SVM). The squared correlation coefficient (R(2)) and the root mean square error (RMSE) of training sets by two QSAR models are 0.918 and 0.959, 0.258 and 0.179, respectively. The prediction R(2) and RMSE of QSAR test sets by MLR model are 0.892 and 0.329, by SVM model are 0.958 and 0.234, respectively. The nonlinear model developed by SVM algorithm is much outperformed MLR, which indicates that SVM model is more reliable in the prediction of toxicity of ILs. This study shows that increasing the relative number of O atoms of molecules leads to decrease in the toxicity of ILs. Copyright © 2014 Elsevier B.V. All rights reserved.

  2. Michele Renee Salzman, Marvina A. Sweeney & William Adler (eds., The Cambridge History of Religions in the Ancient World (2 vols. (New York: Cambridge University Press, 2013

    Directory of Open Access Journals (Sweden)

    Giorgio Baruchello

    2014-03-01

    Full Text Available Review of: Michele Renee Salzman, Marvina A. Sweeney & William Adler (eds., The Cambridge History of Religions in the Ancient World (2 vols. (New York: Cambridge University Press, 2013

  3. Data in support of UbSRD: The Ubiquitin Structural Relational Database

    Directory of Open Access Journals (Sweden)

    Joseph S. Harrison

    2015-12-01

    Full Text Available This article provides information to support the database article titled “UbSRD: The Ubiquitin Structural Relational Database” (Harrison et al., 2015 [1] . The ubiquitin-like homology fold (UBL represents a large family that encompasses both post-translational modifications, like ubiquitin (UBQ and SUMO, and functional domains on many biologically important proteins like Parkin, UHRF1 (ubiquitin-like with PDB and RING finger domains-1, and Usp7 (ubiquitin-specific protease-7 (Zhang et al., 2015; Rothbart et al., 2013; Burroughs et al., 2012; Wauer et al., 2015 [2–5]. The UBL domain can participate in several unique protein–protein interactions (PPI since protein adducts can be attached to and removed from amino groups of lysine side chains and the N-terminus of proteins. Given the biological significance of UBL domains, many have been characterized with high-resolution techniques, and for UBQ and SUMO, many protein complexes have been characterized. We identified all the UBL domains in the PDB and created a relational database called UbSRD (Ubiquitin Structural Relational Database by using structural analysis tools in the Rosetta (Leaver et al., 2013; O’Meara et al., 2015; Leaver-fay et al., 2011 [1,6–8]. Querying UbSRD permitted us to report many quantitative properties of UBQ and SUMO recognition at different types interfaces (noncovalent: NC, conjugated: CJ, and deubiquitanse: DB. In this data article, we report the average number of non-UBL neighbors, secondary structure of interacting motifs, and the type of inter-molecular hydrogen bonds for each residue of UBQ and SUMO. Additionally, we used PROMALS3D to generate a multiple sequence alignment used to construct a phylogram for the entire set of UBLs (Pei and Grishin, 2014 [9]. The data described here will be generally useful to scientists studying the molecular basis for recognition of UBQ or SUMO.

  4. Strabo: An App and Database for Structural Geology and Tectonics Data

    Science.gov (United States)

    Newman, J.; Williams, R. T.; Tikoff, B.; Walker, J. D.; Good, J.; Michels, Z. D.; Ash, J.

    2016-12-01

    Strabo is a data system designed to facilitate digital storage and sharing of structural geology and tectonics data. The data system allows researchers to store and share field and laboratory data as well as construct new multi-disciplinary data sets. Strabo is built on graph database technology, as opposed to a relational database, which provides the flexibility to define relationships between objects of any type. This framework allows observations to be linked in a complex and hierarchical manner that is not possible in traditional database topologies. Thus, the advantage of the Strabo data structure is the ability of graph databases to link objects in both numerous and complex ways, in a manner that more accurately reflects the realities of the collecting and organizing of geological data sets. The data system is accessible via a mobile interface (iOS and Android devices) that allows these data to be stored, visualized, and shared during primary collection in the field or the laboratory. The Strabo Data System is underlain by the concept of a "Spot," which we define as any observation that characterizes a specific area. This can be anything from a strike and dip measurement of bedding to cross-cutting relationships between faults in complex dissected terrains. Each of these spots can then contain other Spots and/or measurements (e.g., lithology, slickenlines, displacement magnitude.) Hence, the Spot concept is applicable to all relationships and observation sets. Strabo is therefore capable of quantifying and digitally storing large spatial variations and complex geometries of naturally deformed rocks within hierarchically related maps and images. These approaches provide an observational fidelity comparable to a traditional field book, but with the added benefits of digital data storage, processing, and ease of sharing. This approach allows Strabo to integrate seamlessly into the workflow of most geologists. Future efforts will focus on extending Strabo to

  5. Agricultural Conservation Planning Framework: 3. Land Use and Field Boundary Database Development and Structure.

    Science.gov (United States)

    Tomer, Mark D; James, David E; Sandoval-Green, Claudette M J

    2017-05-01

    Conservation planning information is important for identifying options for watershed water quality improvement and can be developed for use at field, farm, and watershed scales. Translation across scales is a key issue impeding progress at watershed scales because watershed improvement goals must be connected with implementation of farm- and field-level conservation practices to demonstrate success. This is particularly true when examining alternatives for "trap and treat" practices implemented at agricultural-field edges to control (or influence) water flows through fields, landscapes, and riparian corridors within agricultural watersheds. We propose that database structures used in developing conservation planning information can achieve translation across conservation-planning scales, and we developed the Agricultural Conservation Planning Framework (ACPF) to enable practical planning applications. The ACPF comprises a planning concept, a database to facilitate field-level and watershed-scale analyses, and an ArcGIS toolbox with Python scripts to identify specific options for placement of conservation practices. This paper appends two prior publications and describes the structure of the ACPF database, which contains land use, crop history, and soils information and is available for download for 6091 HUC12 watersheds located across Iowa, Illinois, Minnesota, and parts of Kansas, Missouri, Nebraska, and Wisconsin and comprises information on 2.74 × 10 agricultural fields (available through /). Sample results examining land use trends across Iowa and Illinois are presented here to demonstrate potential uses of the database. While designed for use with the ACPF toolbox, users are welcome to use the ACPF watershed data in a variety of planning and modeling approaches. Copyright © by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America, Inc.

  6. Mime, Music and Drama on the Eighteenth-Century Stage. The Ballet d'Action. Edward Nye, Cambridge-New York, Cambridge University Press, 2011

    Directory of Open Access Journals (Sweden)

    Stefania Onesti

    2012-11-01

    Full Text Available Mime, Music and Drama on the Eighteenth-Century Stage by Edward Nye (Cambridge University Press, 2011 has the merit of inspiring a strong reflection on ballet d'action, connected with cultural, literaturary and philosophic environment of Eighteenth century. The author, with brilliant insight and careful historical research, explores the most debated issues of the new genre, providing an unusual interpretation. The review traces the focal points and the structure of the book, developing further consideration of some of the most challenging aspects offered by the text.

  7. Searching the protein structure database for ligand-binding site similarities using CPASS v.2

    Directory of Open Access Journals (Sweden)

    Caprez Adam

    2011-01-01

    Full Text Available Abstract Background A recent analysis of protein sequences deposited in the NCBI RefSeq database indicates that ~8.5 million protein sequences are encoded in prokaryotic and eukaryotic genomes, where ~30% are explicitly annotated as "hypothetical" or "uncharacterized" protein. Our Comparison of Protein Active-Site Structures (CPASS v.2 database and software compares the sequence and structural characteristics of experimentally determined ligand binding sites to infer a functional relationship in the absence of global sequence or structure similarity. CPASS is an important component of our Functional Annotation Screening Technology by NMR (FAST-NMR protocol and has been successfully applied to aid the annotation of a number of proteins of unknown function. Findings We report a major upgrade to our CPASS software and database that significantly improves its broad utility. CPASS v.2 is designed with a layered architecture to increase flexibility and portability that also enables job distribution over the Open Science Grid (OSG to increase speed. Similarly, the CPASS interface was enhanced to provide more user flexibility in submitting a CPASS query. CPASS v.2 now allows for both automatic and manual definition of ligand-binding sites and permits pair-wise, one versus all, one versus list, or list versus list comparisons. Solvent accessible surface area, ligand root-mean square difference, and Cβ distances have been incorporated into the CPASS similarity function to improve the quality of the results. The CPASS database has also been updated. Conclusions CPASS v.2 is more than an order of magnitude faster than the original implementation, and allows for multiple simultaneous job submissions. Similarly, the CPASS database of ligand-defined binding sites has increased in size by ~ 38%, dramatically increasing the likelihood of a positive search result. The modification to the CPASS similarity function is effective in reducing CPASS similarity scores

  8. 8th Cambridge Workshop on Universal Access and Assistive Technology

    CERN Document Server

    Lazar, Jonathan; Heylighen, Ann; Dong, Hua

    2016-01-01

    This book presents the proceedings of the 8th Cambridge Workshop on Universal Access and Assistive Technology (CWUAAT '14), incorporating the 11th Cambridge Workshop on Rehabilitation Robotics, held in Cambridge, England in March 2016. It presents novel and state-of-the-art research from an international group of leaders in the fields of universal access and assistive technology. It explores various issues including the reconciliation of usability, accessibility and inclusive design, the design of inclusive assistive and rehabilitation systems, measuring product demand and human capabilities, data mining and visualizing inclusion, legislation in inclusive design, and situational inclusive interfaces (automotive and aerospace). This book provides an invaluable resource to researchers, postgraduates, design practitioners, therapists and clinical practitioners, as well as design teachers.

  9. A Preliminary Study on the Multiple Mapping Structure of Classification Systems for Heterogeneous Databases

    Directory of Open Access Journals (Sweden)

    Seok-Hyoung Lee

    2012-06-01

    Full Text Available While science and technology information service portals and heterogeneous databases produced in Korea and other countries are integrated, methods of connecting the unique classification systems applied to each database have been studied. Results of technologists' research, such as, journal articles, patent specifications, and research reports, are organically related to each other. In this case, if the most basic and meaningful classification systems are not connected, it is difficult to achieve interoperability of the information and thus not easy to implement meaningful science technology information services through information convergence. This study aims to address the aforementioned issue by analyzing mapping systems between classification systems in order to design a structure to connect a variety of classification systems used in the academic information database of the Korea Institute of Science and Technology Information, which provides science and technology information portal service. This study also aims to design a mapping system for the classification systems to be applied to actual science and technology information services and information management systems.

  10. CCDC 763927: Experimental Crystal Structure Determination : catena-[tris(mu3-4-Carboxy-2-(pyridin-4-yl)imidazolide-5-carboxylato-N,N1,N3,O,O')-bis(dimethylformamide-O)-tri-zinc dimethylformamide solvate monohydrate

    KAUST Repository

    Jing, Xuemin

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 969730: Experimental Crystal Structure Determination : catena-(hexakis(mu4-5-Bromoisophthalato)-hexakis(mu3-isonicotinato)-(mu3-oxo)-diaqua-hydroxy-tri-chromium-hexa-zinc dimethylformamide solvate)

    KAUST Repository

    Schoedel, Alexander

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 969736: Experimental Crystal Structure Determination : catena-(hexakis(mu4-5-Hydroxyisophthalato)-hexakis(mu3-isonicotinato)-(mu3-oxo)-bis(dimethylformamide)-hydroxy-tri-chromium-hexa-zinc dimethylformamide solvate)

    KAUST Repository

    Schoedel, Alexander

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 969733: Experimental Crystal Structure Determination : catena-(hexakis(mu4-5-Methylisophthalato)-hexakis(mu3-isonicotinato)-(mu3-oxo)-diaqua-hydroxy-tri-chromium-hexa-zinc dimethylformamide solvate)

    KAUST Repository

    Schoedel, Alexander

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 969738: Experimental Crystal Structure Determination : catena-(hexakis(mu4-5-t-Butylisophthalato)-hexakis(mu3-isonicotinato)-(mu3-oxo)-diaqua-hydroxy-tri-chromium-hexa-zinc dimethylformamide solvate)

    KAUST Repository

    Schoedel, Alexander

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 969737: Experimental Crystal Structure Determination : catena-(hexakis(mu4-5-Methoxyisophthalato)-hexakis(mu3-isonicotinato)-(mu3-oxo)-diaqua-hydroxy-tri-chromium-hexa-zinc dimethylformamide solvate)

    KAUST Repository

    Schoedel, Alexander

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 831594: Experimental Crystal Structure Determination : 2,5-bis(2-octyldodecyl)-3,6-bis(5-(pyren-2-yl)-2-thienyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione

    KAUST Repository

    Lee, O.P.

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 878574: Experimental Crystal Structure Determination : catena-(aqua-(4,4',4'',4'''-porphyrin-5,10,15,20-tetrayltetrakis(1-methylpyridinium))-cadmium tetrakis(mu~5~-biphenyl-3,4',5-tricarboxylato)-tetra-cadmium unknown solvate)

    KAUST Repository

    Zhang, Zhenjie

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 879409: Experimental Crystal Structure Determination : dichloro-(2,6-bis(4,4-diphenyl-4,5-dihydro-1,3-oxazol-2-yl)pyridine)-iron(ii) diethyl ether solvate

    KAUST Repository

    Chen, Tao

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 881668: Experimental Crystal Structure Determination : 7-Chloro-3-hydroxy-3-(4-(3-methoxyphenyl)-4-oxobut-2-en-1-yl)-1,3-dihydro-2H-indol-2-one

    KAUST Repository

    Zhu, Bo

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 849283: Experimental Crystal Structure Determination : bis(N-(1-(6-(1H-pyrazol-1-yl)pyridin-2-yl)ethylidene)aniline)-cobalt tetrachloro-cobalt

    KAUST Repository

    Gong, Dirong

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 824167: Experimental Crystal Structure Determination : dodecakis(mu~2~-2,2'-(1H-Imidazole-4,5-diyl)bis(1,4,5,6-tetrahydropyrimidine))-octa-cobalt(iii) dodecanitrate docosahydrate

    KAUST Repository

    Al Kordi, Mohamed

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 894985: Experimental Crystal Structure Determination : (2-(1,3-Dimesityl-1,3,2-diazaphospholidin-2-yl)benzenesulfonato)-(2,6-dimethylpyridine)-methyl-palladium toluene solvate

    KAUST Repository

    Wucher, Philipp

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 910696: Experimental Crystal Structure Determination : Tricarbonyl-(eta^5^-5,5-bis(ethoxycarbonyl)-2-oxido-1,3-bis(trimethylsilyl)-1,4,5,6-tetrahydropentalen-1-yl)-iron

    KAUST Repository

    Dentel, H.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 894983: Experimental Crystal Structure Determination : (2-(1,3-bis(2-Methylphenyl)-1,3,2-diazaphospholidin-2-yl)benzenesulfonato)-(2,6-dimethylpyridine)-methyl-palladium(ii)

    KAUST Repository

    Wucher, Philipp

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 824169: Experimental Crystal Structure Determination : dodecakis(mu~2~-2,2'-(1H-Imidazole-4,5-diyl)bis(1,4,5,6-tetrahydropyrimidine))-octa-cobalt(iii) dodecachloride tetracontahydrate

    KAUST Repository

    Al Kordi, Mohamed

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 906511: Experimental Crystal Structure Determination : Chloro-bis(1-cyclododecyl-3-mesityl-2,3-dihydro-1H-imidazol-2-ylidene)-(2-isopropoxy-4-dimethylaminobenzylidene)-ruthenium tetrafluoroborate chloroform solvate

    KAUST Repository

    Rouen, Mathieu

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 849285: Experimental Crystal Structure Determination : Dichloro-(N-(1-(6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridin-2-yl)ethylidene)-2,6-diisopropylaniline)-cobalt

    KAUST Repository

    Gong, Dirong

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 877429: Experimental Crystal Structure Determination : Octadeca-zinc oxonium dodecakis(benzene-1,3,5-tricarboxylate) (5,10,15,20-tetrakis(N-methyl-4-pyridinio)porphyrin)-zinc tetrahydroxide pentadecahydrate

    KAUST Repository

    Zhang, Zhenjie

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 838941: Experimental Crystal Structure Determination : 3,3,3',3'-Tetramethyl-5,5'-dinitro-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-6,6'-diol dichloromethane solvate

    KAUST Repository

    Ma, Xiaohua

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 836212: Experimental Crystal Structure Determination : (2R,3S)-t-Butyl 3-(4-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate

    KAUST Repository

    Ma, Ting

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 782644: Experimental Crystal Structure Determination : tetrakis(mu~2~-4,5-imidazoledicarboxylato)-tetrakis(1,2-propanediamine)-tetra-indium tri-potassium trinitrate acetonitrile solvate hydrate

    KAUST Repository

    Wang, Shuang

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 877431: Experimental Crystal Structure Determination : catena-(octakis(mu~6~-Benzene-1,3,5-tricarboxylato)-dodeca-aqua-dodeca-cobalt (5,10,15,20-tetrakis(N-methylpyridinium-4-yl)porphyrinato)-cobalt chloride hydrate)

    KAUST Repository

    Zhang, Zhenjie

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 879411: Experimental Crystal Structure Determination : bis(bis(acetonitrile)-(2,6-bis(4,4-diphenyl-4,5-dihydro-1,3-oxazol-2-yl)pyridine)-chloro-iron) bis(mu-chloro)-tetrachloro-di-iron

    KAUST Repository

    Chen, Tao

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 877427: Experimental Crystal Structure Determination : catena-(octakis(mu~6~-Benzene-1,3,5-tricarboxylato)-dodeca-aqua-dodeca-manganese (5,10,15,20-tetrakis(N-methylpyridinium-4-yl)porphyrinato)-manganese chloride)

    KAUST Repository

    Zhang, Zhenjie

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 824171: Experimental Crystal Structure Determination : catena-((mu~2~-2,2'-(1H-Imidazole-4,5-diyl)bis(1,4,5,6-tetrahydropyrimidine))-(nitrato-O,O')-cadmium dimethylformamide solvate)

    KAUST Repository

    Al Kordi, Mohamed

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 894989: Experimental Crystal Structure Determination : (2-(1,3-bis(2,6-Di-isopropylphenyl)-1,3,2-diazaphospholidin-2-yl)benzenesulfonato)-methyl-pyridine-palladium(ii)

    KAUST Repository

    Wucher, Philipp

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 894987: Experimental Crystal Structure Determination : (2-(1,3-bis(2,6-Di-isopropylphenyl)-1,3,2-diazaphospholidin-2-yl)benzenesulfonato)-(dimethyl sulfoxide-O)-methyl-palladium(ii)

    KAUST Repository

    Wucher, Philipp

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 860715: Experimental Crystal Structure Determination : catena-[bis(mu-oxido)-tris(mu-5,5'-ethyne-1,2-diyldiisophthalato)-hexa-aqua-hexa-indium dinitrate acetonitrile N,N-dimethylformamide solvate sesquihydrate

    KAUST Repository

    Zheng, Bing

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 824165: Experimental Crystal Structure Determination : dodecakis(mu~2~-2,2'-(1H-Imidazole-4,5-diyl)bis(1,4,5,6-tetrahydropyrimidine))-octa-cobalt(iii) dodecabromide octadecahydrate

    KAUST Repository

    Al Kordi, Mohamed

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 824164: Experimental Crystal Structure Determination : dodecakis(mu~2~-2,2'-(1H-Imidazole-4,5-diyl)bis(1,4,5,6-tetrahydropyrimidine))-octa-cobalt(iii) dodecachloride tetrahydrate

    KAUST Repository

    Al Kordi, Mohamed

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 886753: Experimental Crystal Structure Determination : 2-(2-(4-Chlorophenyl)-5-oxo-2,5-dihydrofuran-2-yl)-1-(2-oxo-1,3-oxazolidin-3-yl)-4-phenylbutane-1,4-dione

    KAUST Repository

    Zhang, Wen

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 813378: Experimental Crystal Structure Determination : trans-bis(1,3-Di-isopropyl-2,3-dihydro-1H-benzimidazol-2-ylidene)-bis(thiocyanato)-nickel

    KAUST Repository

    Jothibasu, R.

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 824173: Experimental Crystal Structure Determination : dodecakis(mu~2~-2,2'-(1H-Imidazole-4,5-diyl)bis(1,4,5,6-tetrahydropyrimidine))-octa-cobalt(iii) hexakis(sulfate) dimethylformamide solvate hentriacontahydrate

    KAUST Repository

    Al Kordi, Mohamed

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 1429305: Experimental Crystal Structure Determination : (mu-pyrazole-3,5-dicarboxylato)-(mu-acetato)-bis(2,2':6',2''-terpyridine)-di-ruthenium(ii) chloroform ethanol solvate monohydrate

    KAUST Repository

    Di Giovanni, Carlo

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 831219: Experimental Crystal Structure Determination : catena-(bis(mu~12~-2,4,6-tris(3,5-Dicarboxylatophenylamino)-1,3,5-triazine)-hexa-aqua-hexa-copper unknown solvate)

    KAUST Repository

    Li, Baiyan

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 846266: Experimental Crystal Structure Determination : catena-(bis(mu~12~-2,4,6-tris(3,5-Dicarboxylatophenylamino)-1,3,5-triazine)-hexa-aqua-hexa-copper unknown solvate)

    KAUST Repository

    Luebke, Ryan

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 1420290: Experimental Crystal Structure Determination : (6,6'-bis((3-methyl-2,3-dihydro-1H-imidazol-2-ylidene-1-yl)methyl)-2,2'-bipyridine)-bis(acetonitrile)-iron bis(hexafluorophosphate) acetonitrile solvate

    KAUST Repository

    Weiss, Daniel T.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 1024818: Experimental Crystal Structure Determination : 5-(((t-Butyl(dimethyl)silyl)oxy)(diphenyl)methyl)-2-phenyl-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazole-3-selenone

    KAUST Repository

    Vummaleti, Sai V. C.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 1477580: Experimental Crystal Structure Determination : bis(mu-(4-t-butyl-2-(((2-oxy-3,5-dimethylphenyl)sulfanyl)methyl)-6-(((2-oxy-3,5-dimethylphenyl)sulfanyl)methyl)phenolato))-di-iron

    KAUST Repository

    Monica, Francesco Della

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 1407688: Experimental Crystal Structure Determination : (mu2-1,1'-ethane-1,2-diylbis(3-methyl-2,3-dihydro-1H-imidazol-2-ylidene))-di-gold bis(hexafluorophosphate)

    KAUST Repository

    Baron, Marco

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 1448761: Experimental Crystal Structure Determination : (mu2-1,1'-methylenebis(3-methyl-2,3-dihydro-1H-imidazol-2-ylidene))-tetrachloro-di-gold bis(hexafluorophosphate)

    KAUST Repository

    Baron, Marco

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 1407689: Experimental Crystal Structure Determination : bis(mu-1,1'-ethane-1,2-diylbis(3-methylimidazol-2-ylidene))-tetrachloro-di-gold dichloride bis(phosphoric acid) dihydrate

    KAUST Repository

    Baron, Marco

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 1408064: Experimental Crystal Structure Determination : (mu2-1,1'-methylenebis(3-methyl-2,3-dihydro-1H-imidazol-2-ylidene))-bis(iodo)-di-gold bis(hexafluorophosphate) acetonitrile solvate

    KAUST Repository

    Baron, Marco

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 1475944: Experimental Crystal Structure Determination : N,N,N',N',N'',N'',N''',N'''-octakis(4-Methoxyphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine

    KAUST Repository

    Shi, Dong

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 1419444: Experimental Crystal Structure Determination : ((2,9-Di-t-butylthiochromeno[2',3':4,5]thieno[3,2-b]thiochromene-11,13-diyl)diethyne-2,1-diyl)bis(tri-isopropylsilane)

    KAUST Repository

    Shi, Xueliang

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 932108: Experimental Crystal Structure Determination : catena-[(mu~6~-benzene-1,3,5-tricarboxylato)-(mu~4~-benzene-1,3,5-tricarboxylato)-tetrapyridine-di-copper-di-cobalt

    KAUST Repository

    Gao, Junkuo

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 1408400: Experimental Crystal Structure Determination : catena-(tris(mu-5,5'-(diazene-1,2-diyl)bis(benzene-1,3-dicarboxylato))-bis(mu-oxo)-hexa-aqua-hexa-iron dichloride unknown solvate)

    KAUST Repository

    Cairns, Amy J.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 1408399: Experimental Crystal Structure Determination : catena-(tris(mu-5,5'-(diazene-1,2-diyl)bis(benzene-1,3-dicarboxylato))-bis(mu-oxo)-hexa-aqua-hexa-iron dinitrate unknown solvate hydrate)

    KAUST Repository

    Cairns, Amy J.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 1449341: Experimental Crystal Structure Determination : (1,3-bis(2,6-bis(pentan-3-yl)phenyl)-2,3-dihydro-1H-imidazol-2-ylidene)-(4-chlorobenzoato)-silver(i)

    KAUST Repository

    Wong, Valerie H. L.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 1449343: Experimental Crystal Structure Determination : (1,3-bis(2,6-bis(nonan-5-yl)phenyl)-2,3-dihydro-1H-imidazol-2-ylidene)-(4-chlorobenzoato)-silver(i)

    KAUST Repository

    Wong, Valerie H. L.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.