Information card for entry 7129686

Structure parameters

• Formula: C5 H8 N8 O7
• Calculated formula: C5 H8 N8 O7
• SMILES: o1nc(nc1C(=N([O-])=O)N(=O)=O)c1nonc1N.O.[NH4+]
• 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: 13.575 ± 0.003 Å
• b: 11.854 ± 0.002 Å
• c: 6.6963 ± 0.0013 Å
• α: 90°
• β: 98.79 ± 0.03°
• γ: 90°
• Cell volume: 1064.9 ± 0.4 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163.15 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: 0.1085
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No