Information card for entry 7224830

Structure parameters

• Formula: C32 H44 Ir2 N2 O
• Calculated formula: C32 H44 Ir2 N2 O
• SMILES: [CH]12=[CH]3CC[CH]4=[CH](CC1)[Ir]1234[N]2(Cc3cccc[n]13)[C@H](CO[Ir]1342[CH]2=[CH]1CC[CH]3=[CH]4CC2)C.c1ccc(cc1)C
• Title of publication: Phosphine-free Chiral Iridium Catalysts for Asymmetric Catalytic Hydrogenation of Simple Ketones
• Authors of publication: Kumar, Prashant; Irrgang, Torsten; Kostakis, George E.; Kempe, Rhett
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.572 ± 0.0004 Å
• b: 10.428 ± 0.0004 Å
• c: 14.478 ± 0.0007 Å
• α: 90°
• β: 105.083 ± 0.004°
• γ: 90°
• Cell volume: 1395.36 ± 0.11 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No