A high energetic cocrystal with extremely similar molecular structures

Energetic cocrystals can achieve a balance between detonation performance and stability. However, the formation of cocrystals of compounds with highly similar structures remains rather challenging. Herein, a large block-shaped energetic cocrystal (8 mm × 5 mm) of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclootane (HMX) and its key precursor and structural analogue 1-nitroso-3,5,7-trinitro-1,3,5,7-tetraazacyclootane (MNX), were obtained through volatilization crystallization. The cocrystal was confirmed by single crystal X-ray diffraction, powder X-ray diffraction, Fourier transform infrared spectroscopy, Raman spectroscopy, nuclear magnetic resonance and other identification methods. The molar ratio of HMX to MNX in the cocrystal was determined to be 3:2. The friction sensitivity of the cocrystal is lower than that of β -HMX, and the detonation performance is between the two components. This protocol provides a new analytical observation point for confirming multicomponent cocrystals with structurally similar components through single-crystal analysis.