Information card for entry 7062909

Structure parameters

• Chemical name: 4-amino-3,8-dinitro-pyrazolo[5,1-c][1,2,4]triazine
• Formula: C6 H7 N7 O5
• Calculated formula: C6 H7 N7 O5
• SMILES: O=N(=O)c1c2n(nc1)c(N)c(nn2)N(=O)=O.OC
• Title of publication: Concise synthesis of a fused energetic pyrazolotriazine with good performance
• Authors of publication: Shi, Haichuan; Wang, Yuqing; Wang, Xinyu; Zhang, Xiaotian; Huang, Ming; Yang, Haijun; Luo, Zhenghang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 3
• Pages of publication: 1212 - 1216
• a: 8.5784 ± 0.0008 Å
• b: 26.55 ± 0.002 Å
• c: 4.5184 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1029.1 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No