On modelling disordered crystal structures through restraints from molecule-in-cluster computations, and distinguishing static and dynamic disorder

Dittrich, B.

doi:10.1107/S2052252521000531

Figure 3
Displacement ellipsoid representations of the structure of erlotinib [CSD refcode DULKAX, (a)], highlighting the almost perfectly overlaying atoms and the disordered parts of the different conformations of the molecules in the disordered structure, and the cocrystal structure of 4-(4-methoxyphenyl)piperazin-1-ium MeOPP 4-fluorobenzoate monohydrate [CSD refcode FOVPOY, (b)]. The illustrations were generated with SHELXLE (Hübschle et al., 2011