Information card for entry 1548131

Structure parameters

• Formula: C44 H66 Ir2 N2 O4 P4
• Calculated formula: C44 H66 Ir2 N2 O4 P4
• SMILES: [Ir]12([Ir]([H]1)([H]2)([P@](O)(C(C)(C)C)c1ccccc1)([P@@](=O)(c1ccccc1)C(C)(C)C)[N]#CC)([P@@](O)(C(C)(C)C)c1ccccc1)([P@](=O)(c1ccccc1)C(C)(C)C)[N]#CC
• Title of publication: An iridium‒SPO complex as bifunctional catalyst for the highly selective hydrogenation of aldehydes
• Authors of publication: Cano, Israel; Martínez-Prieto, Luis M.; Vendier, Laure; van Leeuwen, Piet W. N. M.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 221
• a: 14.6367 ± 0.0007 Å
• b: 11.0939 ± 0.0006 Å
• c: 14.9574 ± 0.0007 Å
• α: 90°
• β: 93.785 ± 0.002°
• γ: 90°
• Cell volume: 2423.5 ± 0.2 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: 0.0285
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.293
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No