Information card for entry 7224827

Structure parameters

• Formula: C24 H31 Ir N2 O
• Calculated formula: C24 H30 Ir N2 O
• SMILES: [CH]12=[CH]3CC[CH]4=[CH](CC1)[Ir]1234N([C@H](CO1)Cc1ccccc1)Cc1cccc(C)n1
• 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: 7.23 ± 0.0002 Å
• b: 13.548 ± 0.0005 Å
• c: 22.425 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2196.57 ± 0.12 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No