Information card for entry 7224832

Structure parameters

• Formula: C32 H44 Cl2 N2 O Rh2
• Calculated formula: C32 H44 Cl2 N2 O Rh2
• SMILES: [CH]12=[CH]3CC[CH]4=[CH](CC1)[Rh]234([n]1c(cccc1C[NH]([C@H](CO)Cc1ccccc1)[Rh]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl)C)Cl
• 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: 10.958 ± 0.0006 Å
• b: 11.29 ± 0.0006 Å
• c: 12.42 ± 0.0007 Å
• α: 90°
• β: 94.073 ± 0.005°
• γ: 90°
• Cell volume: 1532.67 ± 0.15 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No