Information card for entry 7245894

Structure parameters

• Formula: C4 H4 N6 O11
• Calculated formula: C4 H4 N6 O11
• SMILES: C1(N=N(C(=O)C=1N(=O)=O)=C(N(=O)=O)N(=O)=O)N(=O)=O.O.O
• 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: 7.6403 ± 0.0009 Å
• b: 7.7898 ± 0.0008 Å
• c: 11.2231 ± 0.0011 Å
• α: 78.002 ± 0.003°
• β: 80.654 ± 0.003°
• γ: 62.508 ± 0.003°
• Cell volume: 577.88 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No