Information card for entry 4331228

Structure parameters

• Formula: C22 H25 F6 I N4 O6 S2
• Calculated formula: C22 H25 F6 I N4 O6 S2
• SMILES: c1(ccccc1)[I]([n]1ccc(N(C)C)cc1)[n]1ccc(N(C)C)cc1.FC(S(=O)(=O)[O-])(F)F.FC(F)(S(=O)(=O)[O-])F
• 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: 21.866 ± 0.004 Å
• b: 9.752 ± 0.002 Å
• c: 13.102 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2793.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.355
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No