Information card for entry 2226738

Structure parameters

• Chemical name: 4,5,6,7-Tetrachloro-2-(2,2,2-trifluoroethyl)isoindoline-1,3-dione
• Formula: C10 H2 Cl4 F3 N O2
• Calculated formula: C10 H2 Cl4 F3 N O2
• SMILES: Clc1c2C(=O)N(C(=O)c2c(Cl)c(Cl)c1Cl)CC(F)(F)F
• Title of publication: 4,5,6,7-Tetrachloro-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: o1743
• a: 4.943 ± 0.004 Å
• b: 10.759 ± 0.009 Å
• c: 12.13 ± 0.011 Å
• α: 101.373 ± 0.019°
• β: 101.18 ± 0.02°
• γ: 92.704 ± 0.003°
• Cell volume: 618 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No