Information card for entry 1544658

Structure parameters

• Formula: C39 H36 Cl2 Ir O2 P
• Calculated formula: C39 H36 Cl2 Ir O2 P
• SMILES: [Ir]1234([P](c5ccccc5)(c5ccccc5)c5cccc6CC[C@]7(c56)c5c(cccc5CC7)C(=O)O1)[CH]1CC[CH]2=[CH]4CC[CH]3=1.ClCCl
• Title of publication: Neutral iridium catalysts with chiral phosphine-carboxy ligands for asymmetric hydrogenation of unsaturated carboxylic acids.
• Authors of publication: Yang, Shuang; Che, Wen; Wu, Hui-Ling; Zhu, Shou-Fei; Zhou, Qi-Lin
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 1977 - 1980
• a: 19.385 ± 0.003 Å
• b: 16.22 ± 0.003 Å
• c: 10.9215 ± 0.0015 Å
• α: 90°
• β: 107.035 ± 0.018°
• γ: 90°
• Cell volume: 3283.3 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No