Information card for entry 4515742

Structure parameters

• Formula: C21 H25 Cl Ir N O3
• Calculated formula: C21 H25 Cl Ir N O3
• SMILES: [Ir]12345(Cl)([N]6=C(OC[C@H]6C(=O)OC)c6c3cccc6)[c]3([c]2([c]4([c]1([c]53C)C)C)C)C
• 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: 18.4094 ± 0.0018 Å
• b: 18.4094 ± 0.0018 Å
• c: 11.3169 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3321.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No