Information card for entry 7248195

Structure parameters

• Formula: C3 H10 N10 O6
• Calculated formula: C3 H10 N10 O6
• SMILES: O=N(=O)c1[n-]nnc1C(=N([O-])=O)N(=O)=O.[NH3+]N.[NH3+]N
• Title of publication: Synthesis of energetic salts based on 4-nitro-5-dinitromethyl-1,2,3-1H-triazole
• Authors of publication: Zhao, Pinxu; Lin, Qiuhan; Huang, Haifeng; Li, Xiaoqiang; Yang, Jun
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 1730 - 1737
• a: 13.6418 ± 0.0005 Å
• b: 9.7046 ± 0.0003 Å
• c: 8.1716 ± 0.0003 Å
• α: 90°
• β: 102.117 ± 0.001°
• γ: 90°
• Cell volume: 1057.72 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No