Centres Científics i Tecnològics UB

Noticias

10.12.2013

Publicación del articulo "Crystal structure solution of an elusive polymorph of Dibenzylsquaramide"

El Dr.Rafel Prohens y Anna Portell, técnicos de la Tecnología de Polimorfismo y Calorimetría, junto con el Dr. Xavier Alcobé de la Tecnología de Difracción de rayos X, han publicado el artículo “Self-Assembling of Zwitterionic Squaramides through Electrostatically Compressed Face-to-Face π-Stacking: A New Supramolecular Synthon” en la revista Powder Diffraction.

El resumen del artículo es el siguiente:
"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."