Information card for entry 7060603

Structure parameters

• Formula: C3 H7 N7 O2
• Calculated formula: C3 H7 N7 O2
• SMILES: [O-]c1nn2cnnc2nn1.[NH4+].O
• Title of publication: Boosting intermolecular interactions of fused cyclic explosives: the way to thermostable and insensitive energetic materials with high density
• Authors of publication: Chen, Xiang; Guo, Zhaoqi; Zhang, Cong; Zhang, Jianguo; Ma, Haixia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 9358 - 9367
• a: 4.0295 ± 0.0011 Å
• b: 12.201 ± 0.003 Å
• c: 14.678 ± 0.004 Å
• α: 90°
• β: 91.823 ± 0.01°
• γ: 90°
• Cell volume: 721.3 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No