Information card for entry 7056416

Structure parameters

• Formula: C3 H6 N10 O11
• Calculated formula: C3 H6 N10 O11
• SMILES: O=N([O-])=Nc1nc(nn1C(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O.O.[NH4+]
• 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: 7.5643 ± 0.0007 Å
• b: 8.0022 ± 0.0007 Å
• c: 10.6515 ± 0.001 Å
• α: 90°
• β: 91.239 ± 0.002°
• γ: 90°
• Cell volume: 644.6 ± 0.1 ų
• Cell temperature: 296.15 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: 0.0482
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No