Information card for entry 1540439

Structure parameters

• Formula: C31 H36 Cl F6 Ir O6 P2 S4
• Calculated formula: C31 H36 Cl F6 Ir O6 P2 S4
• SMILES: [Ir]12(Cl)([P](c3c(sc4c3cccc4)C=2c2sc3c(c2[P]1(C(C)C)C(C)C)cccc3)(C(C)C)C(C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Mechanistic studies on the addition of hydrogen to iridaepoxide complexes with subsequent elimination of water
• Authors of publication: Doyle, Lauren E.; Piers, Warren E.; Borau-Garcia, Javier; Sgro, Michael J.; Spasyuk, Denis M.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 921
• a: 29.3975 ± 0.0005 Å
• b: 17.9182 ± 0.0003 Å
• c: 23.5916 ± 0.0006 Å
• α: 90°
• β: 122.649 ± 0.001°
• γ: 90°
• Cell volume: 10463.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No