Information card for entry 4334709

Structure parameters

• Formula: C29 H43 Cl3 F3 Ir O4 P2 S
• Calculated formula: C29 H43 Cl3 F3 Ir O4 P2 S
• SMILES: [IrH]12([P](C(C)C)(C(C)C)c3cccc4c3[O]2c2c(C4(C)C)cccc2[P]1(C(C)C)C(C)C)(Cl)OS(=O)(=O)C(F)(F)F.C(Cl)Cl
• Title of publication: Xantphos-Type Complexes of Group 9: Rhodium versus Iridium
• Authors of publication: Miguel A. Esteruelas; Montserrat Oliván; Andrea Vélez
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5339 - 5349
• a: 13.625 ± 0.0015 Å
• b: 15.8477 ± 0.0018 Å
• c: 16.5679 ± 0.0019 Å
• α: 101.422 ± 0.001°
• β: 101.668 ± 0.001°
• γ: 90.377 ± 0.001°
• Cell volume: 3430.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No