Information card for entry 4334711

Structure parameters

• Formula: C27 H42 Cl Ir O P2
• Calculated formula: C27 H42 Cl Ir O P2
• SMILES: [IrH2]12(Cl)[P](C(C)C)(C(C)C)c3cccc4c3[O]2c2c(C4(C)C)cccc2[P]1(C(C)C)C(C)C
• 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: 34.917 ± 0.003 Å
• b: 12.1423 ± 0.001 Å
• c: 14.2955 ± 0.0011 Å
• α: 90°
• β: 113.114 ± 0.001°
• γ: 90°
• Cell volume: 5574.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0802
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No