Enhanced efficiency of direct-space structure solution from powder X-ray diffraction data in the case of conformationally flexible molecules

Hanson, Andrew John, Cheung, Eugene Y. and Harris, Kenneth David Maclean ORCID: https://orcid.org/0000-0001-7855-8598 2007. Enhanced efficiency of direct-space structure solution from powder X-ray diffraction data in the case of conformationally flexible molecules. Journal of Physical Chemistry B 111 (23) , pp. 6349-6356. 10.1021/jp070954c

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Abstract

A strategy is reported for assessing the feasibility of molecular conformations within direct-space structure-solution calculations of organic molecular crystal structures from powder X-ray diffraction data, focusing in particular on the genetic algorithm technique for structure solution in which fitness is defined as a function of the whole-profile figure-of-merit Rwp. The strategy employs a readily computed distance-based function to assess the feasibility of the molecular conformation in each trial structure generated in the genetic algorithm calculation, and structures considered to have low-feasibility conformations are penalized within the evolutionary process. The strategy is shown to lead to significant improvements in the success rate of structure-solution calculations in the case of flexible molecules with a significant number of conformational degrees of freedom

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	Springer
ISSN:	1990-7931
Last Modified:	18 Oct 2022 13:10
URI:	https://orca.cardiff.ac.uk/id/eprint/12778

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