Information card for entry 7238823

Structure parameters

• Formula: C4 H3 N5 O3
• Calculated formula: C4 H3 N5 O3
• 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: 8.7709 ± 0.0012 Å
• b: 5.7826 ± 0.0008 Å
• c: 13.318 ± 0.0018 Å
• α: 90°
• β: 98.504 ± 0.006°
• γ: 90°
• Cell volume: 668.04 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0989
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No