Results 261 to 270 of about 579,058 (319)

On the preferences of five-membered chelate rings in coordination chemistry: insights from the Cambridge Structural Database and theoretical calculations.

Dalton Transactions, 2019
The purpose of this review is to give an overview of three important N-bidentate ligands: 1,10-phenanthroline (phen), 2,2'-bipyridine (bpy), and ethylenediamine (en).
M. Bazargan, M. Mirzaei, A. Franconetti, A. Frontera   +3 more
semanticscholar   +1 more source

Introduction to the Cambridge Structural Database – a wealth of knowledge gained from a million structures

, 2020
Suzanna Ward and Ghazala Sadiq introduce the CrystEngComm themed issue on the Cambridge Structural Database – a wealth of knowledge gained from a million structures.
S. Ward, G. Sadiq
semanticscholar   +1 more source

Charge assisted halogen and pnictogen bonds: insights from the Cambridge Structural Database and DFT calculations

, 2020
This manuscript combines a search in the Cambridge Structural Database (CSD) and theoretical density functional theory (DFT) calculations to analyse the existence and importance of charge assisted pnictogen and halogen bonds involving halophosphonium ...
R. Gomila, A. Frontera
semanticscholar   +1 more source

Data mining the Cambridge Structural Database for hydrate–anhydrate pairs with SMILES strings

, 2020
Many organic molecules can crystallize in either hydrated or anhydrous forms. Predicting the formation of hydrates and their relative stability with respect to water-free alternative phases are significant challenges. Here we use the Cambridge Structural
J. E. Werner, J. Swift
semanticscholar   +1 more source

The Cambridge Structural Database (CSD)

2006
The 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
openaire   +1 more source

Die Cambridge Structural Database: Rückblick und Vorausschau

Angewandte Chemie, 2014
AbstractDas Cambridge Crystallographic Data Centre (CCDC) wurde 1965 gegründet. Das Ziel war die Einrichtung einer Institution, die numerische, chemische und bibliographische Daten von organischen und metallorganischen Kristallstrukturen archiviert. In der Cambridge Structural Database (CSD) sind heute nahezu 700 000 Strukturen hinterlegt, und sie ist ...
Colin R. Groom, Frank H. Allen
openaire   +1 more source

Characterising Non-Covalent Interactions With The Cambridge Structural Database

Journal of Enzyme Inhibition, 1997
This 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
openaire   +2 more sources

π-Hole Interactions with Various Nitro Compounds Relevant for Medicine: DFT Calculations and Surveys of the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB)

Synthesis, 2019
Model DFT computations and a thorough evaluation of the Cambridge structural database (CSD) and the protein data bank (PDB) were conducted to assess the occurrence and significance of intermolecular π-hole interactions with various nitro compounds ...
Jari M. Hoffmann, Akshay K. Sadhoe, T. Mooibroek   +2 more
semanticscholar   +1 more source

Life-science applications of the Cambridge Structural Database

Acta Crystallographica Section D Biological Crystallography, 2002
Several 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 (
openaire   +2 more sources

Using the Cambridge Structural Database to validate powder structures

Zeitschrift für Kristallographie Supplements, 2007
A 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, W. Dong, C.J. Gilmore, A. Kern, A. Parkin, C.C. Wilson   +5 more
openaire   +1 more source