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The Cambridge Structural Database in Retrospect and Prospect
Angewandte Chemie International Edition, 2014AbstractThe 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
Colin R, Groom, Frank H, Allen
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The Cambridge Structural Database (CSD)
2006The Cambridge Structural Database System (CSDS), comprising the Cambridge Structural Database (CSD) and its associated software, as available in mid-2000 is described. The validated information content, comprehensive literature coverage and statistical data for the CSD are summarized.
F. H. Allen, V. J. Hoy
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Characterising Non-Covalent Interactions With The Cambridge Structural Database
Journal of Enzyme Inhibition, 1997This review describes how the CSD can be used to study non-covalent interactions. Several different types of information may be obtained. First, the relative frequencies of various interactions can be studied; for example, we have shown that the terminal oxygen atoms of phosphate groups accept hydrogen bonds far more often than the linkage oxygens ...
J P, Lommerse, R, Taylor
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Using the Cambridge Structural Database to validate powder structures
Zeitschrift für Kristallographie Supplements, 2007A method of validating organic and organometallic crystal structures solved using powder diffraction data is presented. It uses searches and comparisons with structures in the Cambridge Structural Database coupled with multivariate analysis and Clustering techniques. An example using sulphonamides is presented.
G. Barr +5 more
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Life-science applications of the Cambridge Structural Database
Acta Crystallographica Section D Biological Crystallography, 2002Several studies show that the molecular geometries and intermolecular interactions observed in small-molecule crystal structures are relevant to the modelling of in vivo situations, although the influence of crystal packing is sometimes important and should always be borne in mind. Torsional distributions derived from the Cambridge Structural Database (
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Crystal Structure Prediction and the Cambridge Structural Database
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, 2001A computer program has been written to attempt prediction of likely polymorphs of small organic molecules, using a genetic algorithm. The cost function used is based not on energy but the intermolecular atom pair distances as seen in the Cambridge database, for selected similar molecules to the target.
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Automatic detection of molecular symmetry in the Cambridge Structural Database
Acta Crystallographica Section B Structural Science, 2001A method for the detection of approximate molecular symmetry in crystal structures has been developed. The point-group symmetry is assigned to each molecule and the relevant symmetry elements can be visualized, superimposed on the molecule. The method has been validated against reference structures with exact symmetry subjected to small random ...
J C, Cole +5 more
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Use of vector processing to search the Cambridge Structural Database
Journal of Chemical Information and Computer Sciences, 1990The Cambridge Structural Database (CSD) is a vast numerical resource of crystallographic data. The January 1989 release contains over 70,000 entries, and the data acquisition rate currently increases about 15% per annum. To be able to provide adequate response times for interactive data retrieval, using the new (1988) CSD file format, a vectorized ...
A H, Thiers, J H, Noordik, J, Boerhout
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New software for searching the Cambridge Structural Database and visualizing crystal structures
Acta Crystallographica Section B Structural Science, 2002Two new programs have been developed for searching the Cambridge Structural Database (CSD) and visualizing database entries: ConQuest and Mercury. The former is a new search interface to the CSD, the latter is a high-performance crystal-structure visualizer with extensive facilities for exploring networks of intermolecular contacts. Particular emphasis
Ian J, Bruno +7 more
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Evolving the Cambridge Structural Database
Acta Crystallographica Section A Foundations and Advances, 2022Ian Bruno +3 more
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