Information card for entry 7701124

Structure parameters

• Formula: C5 H9 Cl N8 O3
• Calculated formula: C5 H9 Cl N8 O3
• Title of publication: Versatile functionalization of 3,5-diamino-4-nitropyrazole for promising insensitive energetic compounds.
• Authors of publication: Tang, Yongxing; Ma, Jinchao; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 38
• Pages of publication: 14490 - 14496
• a: 7.8649 ± 0.0006 Å
• b: 7.8722 ± 0.0006 Å
• c: 8.877 ± 0.0006 Å
• α: 87.756 ± 0.002°
• β: 74.218 ± 0.002°
• γ: 73.265 ± 0.002°
• Cell volume: 506.03 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No