CH3CN: X-ray structural investigation of a unique single crystal. β → α phase transition and crystal structure

Abstract

The phase transition from the low- (β) to the high-temperature (α) form of acetonitrile, CH3CN, has been directly observed and studied on a unique single crystal. Both the β and α structures have been determined at temperatures close to the transition temperature (206 K and 201 K), taking advantage of the hysteresis. A single crystal of the β form was obtained for the first time.