Information card for entry 1540586

Structure parameters

• Formula: C11 H7 F3 I N
• Calculated formula: C11 H7 F3 I N
• SMILES: Ic1ccc(n2c(ccc2)C(F)(F)F)cc1
• Title of publication: Redox-ligand sustains controlled generation of CF3radicals by well-defined copper complex
• Authors of publication: Jacquet, Jérémy; Blanchard, Sébastien; Derat, Etienne; Desage-El Murr, Marine; Fensterbank, Louis
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 2030
• a: 7.7762 ± 0.0003 Å
• b: 19.2554 ± 0.0008 Å
• c: 7.6287 ± 0.0003 Å
• α: 90°
• β: 98.728 ± 0.002°
• γ: 90°
• Cell volume: 1129.05 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0323
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No