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

A versatile procedure for the identification, description and quantification of structural similarity in molecular crystals
A versatile procedure for the identification, description and quantification of structural similarity in molecular crystals
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.
organic-crystals, structure prediction, isostructurality, classification, polymorphism, phase, acid
1466-8033
324-336
Gelbrich, Thomas
42309d69-eaf1-4bb7-ba2e-db61f338e370
Hursthouse, Michael B.
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da
Gelbrich, Thomas
42309d69-eaf1-4bb7-ba2e-db61f338e370
Hursthouse, Michael B.
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da

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), 324-336. (doi:10.1039/b502484f).

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

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Date deposited: 28 Feb 2006
Last modified: 15 Mar 2024 06:25

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Author: Thomas Gelbrich

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