Information card for entry 4331227

Structure parameters

• Formula: C18 H15 F6 I N2 O6 S2
• Calculated formula: C18 H15 F6 I N2 O6 S2
• SMILES: c1([I]([n]2ccccc2)[n]2ccccc2)ccccc1.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Diverse Reactions of PhI(OTf)2 with Common 2-Electron Ligands: Complex Formation, Oxidation, and Oxidative Coupling
• Authors of publication: Thomas P. Pell; Shannon A. Couchman; Sara Ibrahim; David J. D. Wilson; Brian J. Smith; Peter J. Barnard; Jason L. Dutton
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 13034 - 13040
• a: 10.879 ± 0.002 Å
• b: 20.3 ± 0.004 Å
• c: 10.876 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2401.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No