Information card for entry 4125638

Structure parameters

• Formula: C119 H145 F3 Ir2 N2 O7 P2 S
• Calculated formula: C119 H145 F3 Ir2 N2 O7 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: 13.965 ± 0.003 Å
• b: 28.537 ± 0.006 Å
• c: 14.7 ± 0.003 Å
• α: 90°
• β: 109.25 ± 0.03°
• γ: 90°
• Cell volume: 5531 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No