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A case study in direct-space structure determination from powder X-ray diffraction data: Finding the hydrate structure of an organic molecule with significant conformational flexibility

Pan, Zhigang, Cheung, Eugene Y., Harris, Kenneth David Maclean, Constable, Edwin C. and Housecroft, Catherine E. 2005. A case study in direct-space structure determination from powder X-ray diffraction data: Finding the hydrate structure of an organic molecule with significant conformational flexibility. Crystal Growth and Design 5 (6) , pp. 2084-2090. 10.1021/cg050212d

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Abstract

The structure of the monohydrate crystalline phase of 3,5-bis((3,4,5-trimethoxybenzyl)oxy)benzyl alcohol has been determined directly from powder X-ray diffraction data using the direct-space genetic algorithm technique for structure solution followed by Rietveld refinement. This work raises several issues of a general nature concerning the assessment of results obtained in the structure determination of organic molecular solids from powder X-ray diffraction data and serves as a case study that may find wider relevance in this field.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: American Chemical Society
ISSN: 1528-7483
Last Modified: 04 Jun 2017 02:55
URI: http://orca.cf.ac.uk/id/eprint/13838

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