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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, Z. G. and Cheung, E. Y. and Harris, K. D. M. and 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.

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Official URL: http://edoc.unibas.ch/39186/

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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.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Anorganische Chemie (Constable)
05 Faculty of Science > Departement Chemie > Chemie > Anorganische Chemie (Housecroft)
UniBasel Contributors:Constable, Edwin Charles
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
ISSN:1528-7483
e-ISSN:1528-7505
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:12 Apr 2017 08:50
Deposited On:03 Feb 2016 08:13

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