Information card for entry 7159486

Structure parameters

• Formula: C10 H5 N7 O10
• Calculated formula: C10 H5 N7 O10
• SMILES: n1(nc(N(=O)=O)c(c2cc(N(=O)=O)c(N(=O)=O)c(N(=O)=O)c2)c1N(=O)=O)C
• Title of publication: Polynitro-functionalized 4-phenyl-1<i>H</i>-pyrazoles as heat-resistant explosives.
• Authors of publication: Pandey, Krishna; Bhatia, Prachi; Mohammad, Khwaja; Ghule, Vikas D.; Kumar, Dheeraj
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 32
• Pages of publication: 6604 - 6616
• a: 6.911 ± 0.002 Å
• b: 20.066 ± 0.007 Å
• c: 11.124 ± 0.004 Å
• α: 90°
• β: 106.903 ± 0.015°
• γ: 90°
• Cell volume: 1476 ± 0.9 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 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: 0.0647
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No