Information card for entry 7129684

Structure parameters

• Formula: C H0.8 N1.6 O1.4
• Calculated formula: C H0.8 N1.6 O1.4
• Title of publication: Unraveling the reactivity of the azo bridge in 3,3′-(5-dinitromethyl-1,2,4-oxadiazolyl)-4,4′-azofurazanate in the synthesis of energetic compounds
• Authors of publication: Chen, Peng; Qiu, Lili; Yin, Ping; He, Chunlin; Pang, Siping; Shreeve, Jean’ne M.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.796 ± 0.003 Å
• b: 7.4634 ± 0.0018 Å
• c: 11.526 ± 0.003 Å
• α: 90°
• β: 96.659 ± 0.004°
• γ: 90°
• Cell volume: 1007.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No