Research data for "Testing the limits of NMR crystallography: the case of caffeine–citric acid hydrate"

Hannah E. Kerr
The crystal structure of a new 1:2 caffeine-citric acid hydrate cocrystal is presented. The caffeine molecules are disordered over two positions, with the nature of the disorder confirmed to be static by 13C solid-state NMR. NMR linewidths in statically disordered systems reflect the distribution of local chemical environments, and this study investigates whether the disorder contribution to 13C linewidths can be predicted computationally. The limits of NMR crystallography calculations using density functional theory are tested...
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