Information card for entry 7056436

Structure parameters

• Chemical name: 4-diazo-3,5-dinitropyrazole
• Formula: C3 H0 N6 O4
• Calculated formula: C3 N6 O4
• SMILES: n1nc(N(=O)=O)c(=N#N)c1N(=O)=O
• Title of publication: Synthesis and characterization of three pyrazolate inner diazonium salts: green, powerful and stable primary explosives
• Authors of publication: Du, Yao; Zhang, Ji-Chuan; peng, Panpan; Su, Hui; Li, Sheng-Hua; Pang, Si-Ping
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 9244 - 9249
• a: 11.382 ± 0.003 Å
• b: 10.234 ± 0.002 Å
• c: 12.054 ± 0.003 Å
• α: 90°
• β: 109.625 ± 0.003°
• γ: 90°
• Cell volume: 1322.5 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No