Information card for entry 7248192

Structure parameters

• Formula: C3 H8 N8 O6
• Calculated formula: C3 H8 N8 O6
• SMILES: O=N(=O)c1nn[n-]c1C(=N([O-])=O)N(=O)=O.[NH4+].[NH4+]
• 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: 13.0318 ± 0.0013 Å
• b: 7.7973 ± 0.0008 Å
• c: 9.8712 ± 0.001 Å
• α: 90°
• β: 106.032 ± 0.003°
• γ: 90°
• Cell volume: 964.03 ± 0.17 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.1944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No