Information card for entry 4123852

Structure parameters

• Formula: C50 H44 Cu F6 N4 O7 S2
• Calculated formula: C50 H44 Cu F6 N4 O7 S2
• SMILES: [Cu]123(OS(=O)(=O)C(F)(F)F)[NH](Cc4[n]2cccc4)c2c(c4c([NH]3Cc3[n]1cccc3)c(cc1ccccc41)c1ccccc1)c1ccccc1cc2c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.O(CC)CC
• Title of publication: Mechanism of Asymmetric Hydrogenation of Aromatic Ketones Catalyzed by a Combined System of Ru(π-CH2C(CH3)CH2)2(cod) and the Chiral sp(2)N/sp(3)NH Hybrid Linear N4 Ligand Ph-BINAN-H-Py.
• Authors of publication: Nakatsuka, Hiroshi; Yamamura, Tomoya; Shuto, Yoshihiro; Tanaka, Shinji; Yoshimura, Masahiro; Kitamura, Masato
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 25
• Pages of publication: 8138 - 8149
• a: 14.662 ± 0.002 Å
• b: 19.556 ± 0.003 Å
• c: 16.74 ± 0.003 Å
• α: 90°
• β: 92.645 ± 0.002°
• γ: 90°
• Cell volume: 4794.7 ± 1.3 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.353
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No