Information card for entry 7242399

Structure parameters

• Formula: C12 H20 N14 O13
• Calculated formula: C12 H6 N14 O13
• 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: 3.538 ± 0.002 Å
• b: 12.804 ± 0.006 Å
• c: 13.613 ± 0.007 Å
• α: 64.235 ± 0.012°
• β: 83.9 ± 0.016°
• γ: 82.879 ± 0.016°
• Cell volume: 550.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1986
• Residual factor for significantly intense reflections: 0.1553
• Weighted residual factors for significantly intense reflections: 0.3126
• Weighted residual factors for all reflections included in the refinement: 0.3309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No