Information card for entry 7242397

Structure parameters

• Formula: C8 H6 Cl N7 O4
• Calculated formula: C8 H6 Cl N7 O4
• Title of publication: Pyrazolo[1,5-a]pyrimidine with similar “amino‒nitro‒amino” arrangement characteristics to TATB: a novel heat-resistant explosive with fused structure
• Authors of publication: Yang, Feng; Xu, Yuangang; Wang, Pengcheng; Lin, Qiuhan; Bi, Fuqiang; Liu, Ning; Lu, Ming
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 15
• Pages of publication: 2801 - 2808
• a: 11.0127 ± 0.0013 Å
• b: 4.6953 ± 0.0007 Å
• c: 23.988 ± 0.003 Å
• α: 90°
• β: 93.872 ± 0.004°
• γ: 90°
• Cell volume: 1237.5 ± 0.3 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: 0.1559
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No