Information card for entry 4516762

Structure parameters

• Formula: C12 H13 Cl F3 I O2
• Calculated formula: C12 H13 Cl F3 I O2
• SMILES: c1(ccccc1C(C)(C)OC(=O)C)[I+]C(F)(F)F.[Cl-]
• Title of publication: Isolation and Reactivity of Trifluoromethyl Iodonium Salts.
• Authors of publication: Brantley, Johnathan N.; Samant, Andrew V.; Toste, F. Dean
• Journal of publication: ACS central science
• Year of publication: 2016
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 341 - 350
• a: 11.2059 ± 0.0011 Å
• b: 13.8263 ± 0.0013 Å
• c: 9.0501 ± 0.0009 Å
• α: 90°
• β: 94.868 ± 0.002°
• γ: 90°
• Cell volume: 1397.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.03
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No