Information card for entry 7224831

Structure parameters

• Formula: C27 H40 Ir2 N2 O
• Calculated formula: C27 H40 Ir2 N2 O
• SMILES: [CH]12=[CH]3CC[CH]4=[CH](CC1)[Ir]1234[N]2([C@H](CO1)CC(C)C)c1[n](cccc1)[Ir]1342[CH]2=[CH]1CC[CH]4=[CH]3CC2
• 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: 11.705 ± 0.0005 Å
• b: 9.417 ± 0.0004 Å
• c: 12.445 ± 0.0005 Å
• α: 90°
• β: 113.115 ± 0.003°
• γ: 90°
• Cell volume: 1261.64 ± 0.1 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: 0.0284
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No