C5H2N14O6: achieving azido-based materials with zero oxygen balance and good energetic performance

In this study, an azido-based compound 4, N,N′-methylenebis(N-(4-azido-1,2,5-oxadiazol-3-yl)nitramide), was synthesized and fully characterized. The crystal structure of 4 was determined for the first time to investigated the structure–performance relationship. Material 4 exhibited compact face-to-face and wavelike stacking. The introduction of nitro groups resulted in compound 4 having a zero oxygen balance based on carbon monoxide, which was out of the ordinary for azido-based materials. Such an excellent crystal arrangement and oxygen balance provided compound 4 with a better detonation performance (D: 9018 m s−1; P: 34.5 GPa), which indicated its application as a promising high-energy-density material.