Information card for entry 4125639

Structure parameters

• Formula: C109 H146 F3 Ir2 N2 O9 P2 S
• Calculated formula: C109 H146 F3 Ir2 N2 O9 P2 S
• Title of publication: Mechanism Studies of Ir-Catalyzed Asymmetric Hydrogenation of Unsaturated Carboxylic Acids.
• Authors of publication: Li, Mao-Lin; Yang, Shuang; Su, Xun-Cheng; Wu, Hui-Ling; Yang, Liang-Liang; Zhu, Shou-Fei; Zhou, Qi-Lin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 1
• Pages of publication: 541 - 547
• a: 17.6216 ± 0.0013 Å
• b: 18.3846 ± 0.0013 Å
• c: 32.285 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10459.2 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 8
• 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: 0.0209
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No