Information card for entry 7224828

Structure parameters

• Formula: C38 H48 Ir2 N2 O
• Calculated formula: C38 H48 Ir2 N2 O
• SMILES: [Ir]1234(OCC([N]51[Ir]167([n]8c(C5)cccc8)[CH]5=[CH]1CC[CH]6=[CH]7CC5)Cc1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.Cc1ccccc1
• 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: 34.926 ± 0.0006 Å
• b: 10.338 ± 0.0003 Å
• c: 23.438 ± 0.0004 Å
• α: 90°
• β: 131.149 ± 0.003°
• γ: 90°
• Cell volume: 6372.4 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No