Structural Rationalization of the Phase Transition Behavior in a Solid Organic Inclusion Compound: Bromocyclohexane/Thiourea

Structural properties of the bromocyclohexane/thiourea inclusion compound have been determined using both single-crystal and powder X-ray diffraction over a range of temperatures above and below a first-order phase transition at 233 K in this material. The results demonstrate marked contrasts to the phase transition behavior in the prototypical cyclohexane/thiourea inclusion compound, demonstrating that relatively small changes in molecular geometry (in this case bromine substitution) can have a profound influence on the structural properties of the low-temperature phase in such materials.