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. (doi:10.1039/b502484f).

Download

Full text not available from this repository.

Description/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.

Item Type: Article
Digital Object Identifier (DOI): doi:10.1039/b502484f
ISSNs: 1466-8033 (print)
Keywords: organic-crystals, structure prediction, isostructurality, classification, polymorphism, phase, acid
Subjects:
ePrint ID: 20809
Date :
Date Event
4 May 2005Published
Date Deposited: 28 Feb 2006
Last Modified: 16 Apr 2017 22:58
Further Information:Google Scholar
URI: http://eprints.soton.ac.uk/id/eprint/20809

Actions (login required)

View Item View Item