Information card for entry 7242396

Structure parameters

• Formula: C6 H5 Cl N4
• Calculated formula: C6 H5 Cl N4
• SMILES: c1(cc(n2c(ccn2)n1)N)Cl
• 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: 3.9124 ± 0.0003 Å
• b: 15.4255 ± 0.0012 Å
• c: 11.8549 ± 0.0009 Å
• α: 90°
• β: 93.293 ± 0.003°
• γ: 90°
• Cell volume: 714.27 ± 0.1 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: 0.0714
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No