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A versatile procedure for the identification, description and quantification of structural similarity in molecular crystals

Gelbrich, Thomas and Hursthouse, Michael B. (2005) A versatile procedure for the identification, description and quantification of structural similarity in molecular crystals CrystEngComm, 7, (53), pp. 324-336.

Record type: Article

Abstract

A method is described for the identification of similar "supramolecular constructs" (sub-components of complete crystal structures) of 0-, 1- or 2-dimensionality in different crystal structures of specific molecules ( polymorphs) or crystal structures of similar molecules ( families) and of 3-dimensionality in isostructural assemblies. A computer program, XPac, has been developed to enable a convenient application of the method, and procedures for the quantification of similarity relationships are proposed. The method is demonstrated and discussed on the basis of a number of case studies. It has been found that supramolecular constructs of different dimensionality are frequent and, therefore, likely to be important features in the consideration of nucleation, crystal growth and polymorphism.

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More information

Published date: 4 May 2005
Keywords: organic-crystals, structure prediction, isostructurality, classification, polymorphism, phase, acid

Identifiers

Local EPrints ID: 20809
URI: http://eprints.soton.ac.uk/id/eprint/20809
ISSN: 1466-8033
PURE UUID: 8d07712b-cb69-4042-9428-1568b7446a28

Catalogue record

Date deposited: 28 Feb 2006
Last modified: 07 Oct 2017 13:54

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Contributors

Author: Thomas Gelbrich

University divisions

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