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Improved crystal structure solution from powder diffraction data by the use of conformational information

Kabova, E. A., Cole, J. C., Korb, O., Williams, A. C. and Shankland, K. (2017) Improved crystal structure solution from powder diffraction data by the use of conformational information. Journal of Applied Crystallography, 50. pp. 1421-1427. ISSN 0021-8898

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To link to this item DOI: 10.1107/S1600576717012596

Abstract/Summary

The effect of introducing conformational information to the DASH implementation of crystal structure determination from powder diffraction data is investigated using 51 crystal structures, with the aim of allowing increasingly complex crystal structures to be solved more easily. The findings confirm that conformational information derived from the Cambridge Structural Database is indeed of value, considerably increasing the chances of obtaining a successful structure determination. Its routine use is therefore encouraged.

Item Type:Article
Refereed:Yes
Divisions:Interdisciplinary centres and themes > Chemical Analysis Facility (CAF)
Interdisciplinary centres and themes > Chemical Analysis Facility (CAF) > Xray (CAF)
Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > School of Pharmacy > Pharmaceutics Research Group
ID Code:72697
Publisher:Wiley

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