Information card for entry 7708741

Structure parameters

• Formula: C8 H7 N9 O9
• Calculated formula: C8 H7 N9 O9
• SMILES: O=N(=Nc1nn(N(=O)=O)cc1C(=O)O)c1nn(N(=O)=O)cc1C#N.O.O
• Title of publication: Novel polynitro azoxypyrazole-based energetic materials with high performance
• Authors of publication: Yang, Pengju; Yang, Hongwei; Zhao, Ying; Tang, Jie; Cheng, Guangbin
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 5.0799 ± 0.0004 Å
• b: 21.6912 ± 0.0018 Å
• c: 12.8703 ± 0.0009 Å
• α: 90°
• β: 91.338 ± 0.003°
• γ: 90°
• Cell volume: 1417.78 ± 0.19 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No