Information card for entry 7224829

Structure parameters

• Formula: C32 H51 Ir N4 O2
• Calculated formula: C32 H51 Ir N4 O2
• SMILES: [CH]12=[CH]3CC[CH]4=[CH](CC1)[Ir]15234[n]2c(C[NH]1[C@H](CO5)CC(C)C)cccc2.c1(ccccn1)CN[C@@H](CC(C)C)CO
• 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: 13.383 ± 0.0003 Å
• b: 13.524 ± 0.0003 Å
• c: 17.438 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3156.13 ± 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: 0.0248
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No