Information card for entry 4123853

Structure parameters

• Formula: C48 H37 F6 Mn N5 O6 S2
• Calculated formula: C48 H37 F6 Mn N5 O6 S2
• SMILES: [Mn]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[NH](Cc4[n]2cccc4)c2c(cc4c(cccc4)c2c2c([NH]1Cc1[n]3cccc1)c(cc1c2cccc1)c1ccccc1)c1ccccc1.N#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: 13.543 ± 0.003 Å
• b: 15.836 ± 0.003 Å
• c: 21.53 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4617.5 ± 1.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.03
• Goodness-of-fit parameter for all reflections included in the refinement: 3.618
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No