Information card for entry 7238824

Structure parameters

• Chemical name: 3,5-dinitro-1H-pyrazole-1,4-diamine
• Formula: C3 H4 N6 O4
• Calculated formula: C3 H4 N6 O4
• Title of publication: 4-Chloro-3,5-dinitropyrazole: a precursor for promising insensitive energetic compounds
• Authors of publication: He, Chunlin; Zhang, Jiaheng; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2013
• Journal volume: 1
• Journal issue: 8
• Pages of publication: 2863
• a: 6.4359 ± 0.0004 Å
• b: 12.7184 ± 0.0007 Å
• c: 15.8769 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1299.59 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No