Résolution et affinement de la structure d’un nouveau composé à propriétés optiques non linéaires

Abstract

The present work is devoted to the study by diffraction of x-rays of the structure détermination in the organic compound with nonlinear optical properties, 5-(p-nitrobenzylidène)-2-thioxo-3-N(o.OEthylphénylthiazoline-4-one ), of chemical formuler C18H14N2S2O4. We used Blessing formalism for the reduction and the processing raw data. The resolution and the refinement of the structure were carried out by respectively programs Shelxs97 and Shelxl97. The anisotropic and isotropic displacement parameter, scale factor, atoms positions were refined successively and separately. The stability of the various variable parameters during the cycles of refinement allowed to judge the validity of the reserved structure. The results of the refinement led to a reliability factor of about 3.4%.