Lattice interactions and aggregation in solution—can the two be related?

Abstract

Comparison is made of the crystal structures of two different solvates of a molecule containing both H-bond donor and acceptor sites, which is found either as a monomer or a hexamer. The solid state features are analysed with respect to the behaviour seen in solutions in the same solvents as found in the crystal lattices. Dimethylsulfoxide appears to be particularly effective in preventing aggregation not only through H-bond acceptance but also through contacts at S which may block H-bond acceptor sites adjacent to donors.