Information card for entry 7714849

Structure parameters

• Formula: C5 H6 N10 O6
• Calculated formula: C5 H6 N10 O6
• SMILES: O=N(=O)c1[n-]nc(N(=O)=O)c1N(=O)=O.n1(N)c([nH+]nc1)N
• Title of publication: Synthesis and detonation characters of 3,4,5-1<i>H</i>-trinitropyrazole and its nitrogen-rich energetic salts.
• Authors of publication: Lin, Chenchen; Yi, Pingping; Yi, Xiaoyi; He, Piao; Wang, Tingwei; Zhang, Jianguo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 1430 - 1433
• a: 6.1145 ± 0.0005 Å
• b: 8.7498 ± 0.0008 Å
• c: 21.6564 ± 0.0019 Å
• α: 90°
• β: 94.974 ± 0.006°
• γ: 90°
• Cell volume: 1154.27 ± 0.17 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0562
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No