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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.
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Foroughi et al. (2020) studied this question.
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