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
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- 作者：Zhigang Pan ; Eugene Y. Cheung ; Kenneth D. M. Harris ; Edwin C. Constable ; and Catherine E. Housecroft
- 刊名：Crystal Growth & Design
- 出版年：2005
- 出版时间：November 2005
- 年：2005
- 卷：5
- 期：6
- 页码：2084 - 2090
- 全文大小：239K
- 年卷期：v.5,no.6(November 2005)
- ISSN：1528-7505
文摘
The structure of the monohydrate crystalline phase of 3,5-bis((3,4,5-trimethoxybenzyl)oxy)benzylalcohol has been determined directly from powder X-ray diffraction data using the direct-space genetic algorithmtechnique for structure solution followed by Rietveld refinement. This work raises several issues of a general natureconcerning the assessment of results obtained in the structure determination of organic molecular solids from powderX-ray diffraction data and serves as a case study that may find wider relevance in this field.