C8N12O8: A Promising Insensitive High-Energy-Density Material

It is desirable to consider crystal engineering in the research of energetic materials. Herein, we report the synthesis, structure, and energetic properties of a promising explosive, 1,2-bis(3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl)diazene (5). Based on the single-crystal diffraction data, 5 is nearly coplanar and features face-to-face and wavelike crystal stackings, thereby exhibiting an excellent density of 1.92 g cm–3. Meanwhile, the enthalpy of 5 is as high as 962.4 kJ/mol owing to its extensive high-energy N–N, C–N, and N–O bonds. Compound 5 featuring such a characteristic demonstrates high thermal stability (Td = 256 °C), good mechanical sensitivity (IS, 18 J; FS, 220 N), and superior detonation performance (D, 9240 m s–1; P, 37.5 GPa). The combination of advanced performance and desirable security make it a potential replacement for the commonly used explosives RDX and HMX.