Information card for entry 7159487

Structure parameters

• Formula: C13 H15 N15 O13
• Calculated formula: C13 H15 N15 O13
• SMILES: [O-]c1c(N(=O)=O)cc(N(=O)=O)c(c1N(=O)=O)c1c(N(=O)=O)n(nc1N(=O)=O)C.O.n12nc(n(N)c2n[nH+]c1N)N.O
• 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: 13.2504 ± 0.0007 Å
• b: 22.4474 ± 0.0012 Å
• c: 7.5543 ± 0.0004 Å
• α: 90°
• β: 96.148 ± 0.001°
• γ: 90°
• Cell volume: 2234 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0561
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No