Information card for entry 7239564

Structure parameters

• Chemical name: 3,5-dinitro-N1-(2,2,2-trinitroethyl)-1H-pyrazole-1,4-diamine
• Formula: C5 H5 N9 O10
• Calculated formula: C5 H5 N9 O10
• 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: 11.0318 ± 0.0017 Å
• b: 10.0035 ± 0.0015 Å
• c: 22.999 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2538.1 ± 0.6 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: 0.0441
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No