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 ORCID: https://orcid.org/0000-0001-7855-8598, 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:	18 Oct 2022 13:25
URI:	https://orca.cardiff.ac.uk/id/eprint/13838

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