Information card for entry 1553798

Structure parameters

• Chemical name: 2,4,9-trinitro-2,4,9-triazaadamantane-7-yl nitrate
• Formula: C7 H9 N7 O9
• Calculated formula: C7 H9 N7 O9
• SMILES: O=N(=O)N1C2N(N(=O)=O)C3N(N(=O)=O)C1CC(ON(=O)=O)(C2)C3
• Title of publication: A facile method to construct a 2,4,9-triazaadamantane skeleton and synthesize nitramine derivatives
• Authors of publication: Hou, Tianjiao; Zhang, Jian; Wang, Chenjiao; Luo, Jun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1819
• a: 7.6272 ± 0.0007 Å
• b: 13.3952 ± 0.0013 Å
• c: 11.846 ± 0.0012 Å
• α: 90°
• β: 90.87 ± 0.003°
• γ: 90°
• Cell volume: 1210.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0262
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No