Information card for entry 7056409

Structure parameters

• Formula: C3 H5 N9 O12
• Calculated formula: C3 H5 N9 O12
• SMILES: O=N(=O)c1nc(n(n1)C(N(=O)=O)(N(=O)=O)N(=O)=O)NN(=O)=O.O.O
• 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
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 9070 - 9076
• a: 7.484 ± 0.0004 Å
• b: 7.8907 ± 0.0004 Å
• c: 10.2465 ± 0.0005 Å
• α: 90°
• β: 93.122 ± 0.003°
• γ: 90°
• Cell volume: 604.2 ± 0.05 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0379
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.261
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No