Information card for entry 7242398

Structure parameters

• Formula: C8 H8.25 N6 O7.12
• Calculated formula: C8 H8 N6 O7.125
• 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: 4.5803 ± 0.0003 Å
• b: 27.1194 ± 0.0017 Å
• c: 10.7559 ± 0.0007 Å
• α: 90°
• β: 99.38 ± 0.002°
• γ: 90°
• Cell volume: 1318.18 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0783
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No