Information card for entry 2226670

Structure parameters

• Chemical name: 2-(2,2,2-Trifluoroethyl)isoindoline-1,3-dione
• Formula: C10 H6 F3 N O2
• Calculated formula: C10 H6 F3 N O2
• SMILES: FC(F)(F)CN1C(=O)c2ccccc2C1=O
• Title of publication: 2-(2,2,2-Trifluoroethyl)isoindoline-1,3-dione
• Authors of publication: Fu, Xian-Shu; Yu, Xiao-Ping; Wang, Wei-Min; Lin, Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1745
• a: 5.047 ± 0.001 Å
• b: 9.537 ± 0.0019 Å
• c: 19.051 ± 0.004 Å
• α: 90°
• β: 95.2 ± 0.03°
• γ: 90°
• Cell volume: 913.2 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes