Information card for entry 2220220

Structure parameters

• Chemical name: 1-(4,5-Dinitro-10-azatricyclo[6.3.1.0^2,7^]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone
• Formula: C13 H10 F3 N3 O5
• Calculated formula: C13 H10 F3 N3 O5
• SMILES: FC(F)(F)C(=O)N1C[C@@H]2C[C@H](C1)c1c2cc(N(=O)=O)c(N(=O)=O)c1.FC(F)(F)C(=O)N1C[C@H]2C[C@@H](C1)c1c2cc(N(=O)=O)c(N(=O)=O)c1
• Title of publication: 1-(4,5-Dinitro-10-azatricyclo[6.3.1.0^2,7^]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone
• Authors of publication: Xu, Hao; Quan, Ji-Cai; Xu, Jian; Chen, Jing; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2425
• a: 9.64 ± 0.0019 Å
• b: 7.743 ± 0.0015 Å
• c: 18.687 ± 0.004 Å
• α: 90°
• β: 96.98 ± 0.03°
• γ: 90°
• Cell volume: 1384.5 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.1051
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes