Information card for entry 4074792

Structure parameters

• Formula: C47 H54 Cl Ir O4 P2
• Calculated formula: C47 H54 Cl Ir O4 P2
• SMILES: [Ir]1(Cl)([P]2(Oc3c(cc(cc3c3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc2c([P]1(c1ccccc1)c1ccccc1)cccc2)C#[O]
• Title of publication: Iridium Complexes with Phosphine−Phosphite Ligands. Structural Aspects and Application in the Catalytic Asymmetric Hydrogenation of N-Aryl Imines
• Authors of publication: Vargas, Sergio; Rubio, Miguel; Suárez, Andrés; del Río, Diego; Álvarez, Eleuterio; Pizzano, Antonio
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 4
• Pages of publication: 961
• a: 12.7635 ± 0.0003 Å
• b: 13.3844 ± 0.0003 Å
• c: 26.0174 ± 0.0007 Å
• α: 90°
• β: 98.694 ± 0.001°
• γ: 90°
• Cell volume: 4393.53 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No