Information card for entry 7701123

Structure parameters

• Formula: C4 H12 Cl N7 O4
• Calculated formula: C4 H12 Cl N7 O4
• 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: 8.5265 ± 0.0006 Å
• b: 6.9696 ± 0.0005 Å
• c: 18.0794 ± 0.0013 Å
• α: 90°
• β: 96.241 ± 0.002°
• γ: 90°
• Cell volume: 1068.02 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No