New software for searching the Cambridge Structural Database and visualizing crystal structures.

By Ian J. Bruno, Jason C. Cole, P. Edgington, M. Kessler, Clare F. Macrae, Patrick McCabe, J. Pearson, Robin Taylor. Acta Crystallographica Section B Structural Science, 2002

2,432 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/66fb37fee3250f68d598e45b3097b50045edc499

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Citations in the corpus

The shape of porphyrins (2021, methodology): “Structures were highlighted based on chemical substructures, from identifier lists extracted using CCDC-ConQuest [90].”
Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019 (2019, methodology): “Information on the organic building blocks in a subset (~5,000) of the CoRE MOF 2019-ASR Database was identified through a substructure search using the Cambridge Crystallographic Data Centre (CCDC) software’s ConQuest program.(47) We restricted the search to the structures with CSD REFCODEs (i.”
CRYSTALS enhancements: dealing with hydrogen atoms in refinement (2010, background): “A search of the CSD (Version 5.31 including updates 1 and 2; Allen, 2002; Bruno et al., 2002) for an N atom bound by three C atoms clearly shows that there are two possible geometries, planar and pyramidal (Fig.”
Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems (2006, background): “The crystal parameters are determined from the literature (fractional coordinates for indole [60]) and the Cambridge Structural Database for small molecules (in the case of imidazole) [61].”
The Cambridge Structural Database (2016, methodology): “As well as these services there are a number of other avenues to explore and exploit the data ranging from free lookup tools such as CellCheckCSD (Wood, 2011) to advanced search, analysis and validation tools in the CSD-System (Bruno et al., 1997, 2002, 2004; Macrae et al., 2008).”
Mercury 4.0: from visualization to analysis, design and prediction (2020, positive): “In previous versions of Mercury (Macrae et al., 2008), structures and associated parameters from ConQuest searches (Bruno et al., 2002) could be imported and viewed within Mercury.”