Information card for entry 1540440

Structure parameters

• Formula: C31 H38 Cl F6 Ir O7 P2 S4
• Calculated formula: C31 H38 Cl F6 Ir O7 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)([OH2])OS(=O)(=O)C(F)(F)F.S(=O)(=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: 27.4764 ± 0.0005 Å
• b: 20.4688 ± 0.0004 Å
• c: 18.4422 ± 0.0004 Å
• α: 90°
• β: 112.874 ± 0.001°
• γ: 90°
• Cell volume: 9556.4 ± 0.3 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: 0.0437
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No