Information card for entry 4515741

Structure parameters

• Formula: C21 H25 Cl3 Ir N O3
• Calculated formula: C21 H25 Cl3 Ir N O3
• SMILES: [Ir]12345(Cl)(OC([C@@H]6COC(c7ccccc7)=[N]56)=O)[c]5([c]1([c]3([c]4([c]25C)C)C)C)C.ClCCl
• Title of publication: N,O- vs N,C-Chelation in Half-Sandwich Iridium Complexes: A Dramatic Effect on Enantioselectivity in Asymmetric Transfer Hydrogenation of Ketones
• Authors of publication: Zhou, Gang; Aboo, Ahmed H.; Robertson, Craig M.; Liu, Ruixia; Li, Zhenhua; Luzyanin, Konstantin; Berry, Neil G.; Chen, Weiping; Xiao, Jianliang
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 8020
• a: 9.6875 ± 0.001 Å
• b: 13.7823 ± 0.0016 Å
• c: 17.6769 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2360.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• 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: 0.0494
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No