Information card for entry 7245896

Structure parameters

• Formula: C6 H7 N5 O5
• Calculated formula: C6 H7 N5 O5
• SMILES: O=C(Cn1nc(N(=O)=O)c(N)c1N(=O)=O)C
• 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: 4.4834 ± 0.0004 Å
• b: 20.756 ± 0.002 Å
• c: 9.7107 ± 0.0009 Å
• α: 90°
• β: 97.924 ± 0.003°
• γ: 90°
• Cell volume: 895.02 ± 0.14 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No