Information card for entry 7056413

Structure parameters

• Formula: C3 H7 N11 O11
• Calculated formula: C3 H7 N11 O11
• SMILES: O=N(=O)C(N(=O)=O)(N(=O)=O)n1nc(N(=O)=O)nc1N=N([O-])=O.O.[NH3+]N
• Title of publication: Green primary energetic materials based on N-(3-nitro-1-(trinitromethyl)-1H-1,2,4-triazol-5-yl)nitramide
• Authors of publication: Liu, Tianlin; Qi, Xiujuan; Wang, Kangcai; Zhang, Jiaheng; Zhang, Wenquan; Zhang, Qinghua
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 8.228 ± 0.0004 Å
• b: 7.3357 ± 0.0003 Å
• c: 11.3167 ± 0.0005 Å
• α: 90°
• β: 94.923 ± 0.003°
• γ: 90°
• Cell volume: 680.54 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No