Information card for entry 4123854

Structure parameters

• Formula: C48 H40 N4 O4 Ru
• Calculated formula: C48 H40 N4 O4 Ru
• SMILES: [Ru]123(OC(=O)C)(OC(=O)C)[NH](c4c(c5c(cc4c4ccccc4)cccc5)c4c5ccccc5cc(c4[NH]1Cc1[n]2cccc1)c1ccccc1)Cc1[n]3cccc1
• 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: 12.856 ± 0.019 Å
• b: 12.866 ± 0.018 Å
• c: 15.7 ± 0.03 Å
• α: 90°
• β: 108.793 ± 0.017°
• γ: 90°
• Cell volume: 2458 ± 7 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• 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: 0.213
• Weighted residual factors for all reflections included in the refinement: 0.5208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.859
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No