Centres Científics i Tecnològics UB

Notícies

10.12.2013

Publicació de l'article "Crystal structure solution of an elusive polymorph of Dibenzylsquaramide"

El Dr. Rafel Prohens i Anna Portell, tècnics de la Tecnologia de Polimorfisme i Calorimetria, juntament amb el Dr. Xavier Alcobé de la Tecnologia de Difracció de raigs X, han publicat “Crystal structure solution of an elusive polymorph of Dibenzylsquaramide” a la revista Powder Diffraction.

El resum de l'article és el següent:
"The crystal structure of the third polymorph of dibenzylsquaramide (Portell, A. et al., 2009), 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."