Using solvent effects to guide the design of a CL-20 cocrystal

Abstract

Co-crystallization of the high energy material CL-20 and triphenylphosphine oxide yields a 1 : 2 cocrystal in which CL-20 molecules adopt two different low energy conformations. Hydrogen bonding interactions between the H atoms on the isowurtzitane cage and phosphine oxide are consistent with solvent effects seen in previous crystal growth studies.