Information card for entry 7239566

Structure parameters

• Chemical name: 3,4-dinitro-1H-pyrazole-1,5-diamine
• Formula: C3 H4 N6 O4
• Calculated formula: C3 H4 N6 O4
• Title of publication: Polynitro-substituted pyrazoles and triazoles as potential energetic materials and oxidizers
• Authors of publication: Yin, Ping; Zhang, Jiaheng; He, Chunlin; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2014
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 3200
• a: 12.7023 ± 0.0012 Å
• b: 8.0688 ± 0.0008 Å
• c: 13.0694 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1339.5 ± 0.2 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: 0.028
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No