Cyanuric triazide (CTA) and benzotrifuroxan (BTF) form a metal-free primary energetic cocrystal with suppressed volatility and improved thermal properties relative to CTA. Though electrostatic potential maps of the most stable conformations do not predict favorable interactions, a higher energy conformer has appropriate electrostatics and is selected by BTF in the cocrystal.
L. M. Foroughi, R. A. Wiscons, D. R. Du Bois and A. J. Matzger, Chem. Commun., 2020, 56, 2111 DOI: 10.1039/C9CC09465B
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