The experimental structure CENBUV contains one dapsone molecule, two disordered n-hexane solvent molecules and two water molecules in the asymmetric unit. Both n-hexane solvent molecules are 2-part disordered with equal occupancies, so four configurations of the structure have been considered to account for all combinations of solvent location. The ∆E total of the dapsone guest in each configuration are within a 2 kJ/mol window of each other (see Table ). Breaking down the ∆E total term into its components, we can see this is solely resulting from variation in intramolecular strain energy ∆E strain , as all configurations share the same conformation, with a calculated ∆E con f =1.8 kJ/mol. Although it is not large, the difference in energies between configurations shows the impact of the proximity of solvent, and therefore sterics, on the total energy of guest molecules.