Information card for entry 7107704

Structure parameters

• Formula: C72 H57 B F24 Ir N O1.5 P
• Calculated formula: C72 H52 B F24 Ir N O1.5 P
• Title of publication: Highly enantioselective asymmetric hydrogenation of (E)-B,B-disubstituted a,B-unsaturated Weinreb amides catalyzed by Ir(I) complexes of SpinPhox ligands
• Authors of publication: Jian Shang; Zhaobin Han; Yang Li; Zheng Wang; Kuiling Ding
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5172
• a: 13.1138 ± 0.0003 Å
• b: 13.1138 ± 0.0003 Å
• c: 78.0725 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13426.3 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 8
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No