Information card for entry 7056410

Structure parameters

• Formula: C5 H5 N13 O10
• Calculated formula: C5 H5 N13 O10
• SMILES: c1(N=N([O-])=O)nc(N(=O)=O)nn1C(N(=O)=O)(N(=O)=O)N(=O)=O.c1n(c[nH+]n1)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
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 9070 - 9076
• a: 23.003 ± 0.002 Å
• b: 6.749 ± 0.0007 Å
• c: 19.422 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3015.2 ± 0.5 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No