0000000001316405
AUTHOR
J. Jansen
Strategies for structure solution and refinement of small organic molecules from electron diffraction data and limitations of the simulation approach
In recent years, a series of non-linear optically active bis(benzylidene) ketones have been synthesized and investigated by electron crystallography. In most cases, structure refinement was possible by combining electron diffraction analysis and quantum-mechanical calculations with maximum-entropy methods. However, when the torsional angles between the phenyl rings and the C=C double bonds are strongly affected by the crystal field, this method fails because packing-energy calculations are not sufficiently sensitive. This problem can be solved by refining the approximate model with SHELXL, if the data set is sufficiently accurate and the model close to the correct structure. Here it is show…
CCDC 153322: Experimental Crystal Structure Determination
Related Article: R.C.Yu, A.V.Yakimansky, H.Kothe, I.G.Voigt-Martin, D.Schollmeyer, J.Jansen, H.Zandbergen, A.V.Tenkovtsev|2000|Acta Crystallogr.,Sect.A:Found Crystallogr.|56|436|doi:10.1107/S0108767300006668