Information card for entry 7056414

Structure parameters

• Formula: C3 H6 N10 O12
• Calculated formula: C3 H6 N10 O12
• 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: 7.8388 ± 0.0015 Å
• b: 7.873 ± 0.0015 Å
• c: 10.987 ± 0.002 Å
• α: 90°
• β: 90.413 ± 0.011°
• γ: 90°
• Cell volume: 678 ± 0.2 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: 0.0669
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.121
• 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: Yes
• Has Fobs: No