GRX: a program to search the CSD for functional group exchanges

In order to establish the effect of exchanging one functional group by another on the crystal structure, one would like to be able to search the Cambridge Structural Database for all pairs of crystal structures where this substitution has been made. A program called GRX (group exchange) was written...

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Bibliographic Details
Published in:Journal of applied crystallography 2005-08, Vol.38 (4), p.694-696
Main Authors: Van De Streek, Jacco, Motherwell, Sam
Format: Article
Language:English
Subjects:
Cambridge Structural Database
Cambridge Structural Database, CSD
computer programs
Condensed matter: structure, mechanical and thermal properties
Crystalline state (including molecular motions in solids)
CSD
Exact sciences and technology
functional group
isostructure
Physics
Structure of solids and liquids
crystallography
Theory of crystal structure, crystal symmetry
calculations and modeling
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Summary:In order to establish the effect of exchanging one functional group by another on the crystal structure, one would like to be able to search the Cambridge Structural Database for all pairs of crystal structures where this substitution has been made. A program called GRX (group exchange) was written for that purpose.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S0021889805016754