Information card for entry 1553603

Structure parameters

• Formula: C71 H46 B F24 Ir N O P
• Calculated formula: C71 H46 B F24 Ir N O P
• SMILES: [B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.c1(ccccc1)[P]1(c2ccccc2)c2ccccc2c2ccccc2[C@H]2COC(C(C)(C)C)=[N]2[Ir]2341[CH]1=[CH]3C=C[CH]4=[CH]2C=C1
• Title of publication: Iridium catalysts with modular axial-unfixed biphenyl phosphine‒oxazoline ligands: asymmetric hydrogenation of α,β-unsaturated carboxylic acids
• Authors of publication: Wang, Qian; Zhang, Zongpeng; Chen, Caiyou; Yang, Hailong; Han, Zhengyu; Dong, Xiu-Qin; Zhang, Xumu
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 627
• a: 12.2302 ± 0.0009 Å
• b: 15.3106 ± 0.0011 Å
• c: 36.571 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6848 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No