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Crystal structure solution of an elusive polymorph of Dibenzylsquaramide

Published online by Cambridge University Press:  14 November 2013

Anna Portell ,
Xavier Alcobé ,
Latévi M. Lawson Daku ,
Radovan Černý  and
Rafel Prohens
Anna Portell
Affiliation:
Unitat de Polimorfisme i Calorimetria, CCiTUB
Xavier Alcobé
Affiliation:
Unitat de Difracció de Raigs X, CCiTUB
Latévi M. Lawson Daku
Affiliation:
Laboratory of Crystallography, University of Geneva, Quai Ernest-Ansermet 24, CH-1211 Geneva 4
Radovan Černý
Affiliation:
Dpt. Physical Chemistry, University of Geneva, Quai Ernest-Ansermet 30, CH-1211 Geneva 4
Rafel Prohens*
Affiliation:
Scientific and Technological Centers of the University of Barcelona, C/ Baldiri i Reixac 10, 08028 Barcelona, Spain
*
* To whom correspondence should be addressed. Tel. + 34 93 4034656. Fax. + 34 93 4037206. E.mail: [email protected]
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Abstract

The crystal structure of the third polymorph of dibenzylsquaramide (Portell, A. et al., 2009), (fig. 1) has been determined from laboratory X-ray powder diffraction data by means of direct space methods using the computing program FOX. (Favre-Nicolin and Černý, 2002) The structure resolution has not been straightforward due to several difficulties on the indexing process and in the space group assignment. The asymmetric unit contains two different conformers, which has implied an additional difficulty during the Rietveld (Rietveld, 1969) refinement. All these issues together with particular structural features of disquaramides are discussed.

Keywords

dibenzylsquaramideCrystal structureX-ray powder diffraction
Type
Technical Articles
Information
Powder Diffraction , Volume 28 , Supplement S2 , September 2013 , pp. S470 - S480
Copyright
Copyright © International Centre for Diffraction Data 2013 

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