Information card for entry 4516758

Structure parameters

• Formula: C10 H11 B F7 I O S0
• Calculated formula: C10 H11 B F7 I O
• SMILES: C(F)(F)(F)[I+]1c2ccccc2C(C)(C)[OH]1.[B](F)(F)(F)[F-]
• 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: 15.989 ± 0.0009 Å
• b: 8.7606 ± 0.0005 Å
• c: 19.0524 ± 0.0011 Å
• α: 90°
• β: 93.788 ± 0.003°
• γ: 90°
• Cell volume: 2662.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No