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
JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)
 
ID 43323
Author(s) Pan, Z. G.; Cheung, E. Y.; Harris, K. D. M.; Constable, Edwin C.; Housecroft, Catherine E.
Author(s) at UniBasel Constable, Edwin Charles
Year 2005
Title 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
Journal Crystal Growth and Design
Volume 5
Number 6
Pages / Article-Number 2084-2090
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.
Publisher American Chemical Society
ISSN/ISBN 1528-7483 ; 1528-7505
edoc-URL http://edoc.unibas.ch/39186/
Full Text on edoc No
Digital Object Identifier DOI 10.1021/cg050212d
ISI-Number 000233330700010
Document type (ISI) Article
 
   

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