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Modelling disorder in 3,3′-dimethoxybenzil, C16H14O4

2005; De Gruyter; Volume: 220; Issue: 12/2005 Linguagem: Inglês

10.1524/zkri.2005.220.12_2005.1035

2366-1798

D. J. Goossens, T. R. Welberry, A. P. Heerdegen, Alison J. Edwards,

Chemical Thermodynamics and Molecular Structure

This work is part of an extended study of benzil (C 14 H 10 O 2 ) and some of its derivatives which aims to understand the role of molecular flexibility in crystal packing and polymorphism. Significant steps have been made in modelling the structured thermal diffuse scattering from 3,3'-dimethoxybenzil, C 16 H 14 O 4 . It appears that the structure can be considered as a stack of layers of molecules in which interactions are strongest within the layers. The layers interact weakly along the a direction but more strongly along c, so shearing of the planes relative to each other is energetically likely. The molecule must be treated as flexible for a good model to be found.