Information card for entry 7245897

Structure parameters

• Formula: C4 H5 N5 O4
• Calculated formula: C4 H5 N5 O4
• SMILES: O=N(=O)c1[nH]nc(N(=O)=O)c1NC
• Title of publication: A series of N-trinitromethyl-substituted polynitro-pyrazoles: high-energy-density materials with positive oxygen balances
• Authors of publication: Ding, Lujia; Ge, Ruirong; Wang, Pengcheng; Li, Dongxue; Lin, Qiuhan; Lu, Ming; Xu, Yuangang
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 51
• Pages of publication: 33304 - 33312
• a: 4.0966 ± 0.0008 Å
• b: 12.015 ± 0.002 Å
• c: 7.3348 ± 0.0015 Å
• α: 90°
• β: 100.207 ± 0.006°
• γ: 90°
• Cell volume: 355.31 ± 0.12 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1031
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No