Information card for entry 4123855

Structure parameters

• Formula: C52 H48 F12 N6 O P2 Ru
• Calculated formula: C52 H49 F12 N6 O P2 Ru
• SMILES: c12c([NH]3Cc4[n](cccc4)[Ru]43([N]#CC)([NH](c3c(cc5c(c13)cccc5)c1ccccc1)Cc1[n]4cccc1)[N]#CC)c(cc1c2cccc1)c1ccccc1.C1COCC1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 11.0292 ± 0.0014 Å
• b: 11.0292 ± 0.0014 Å
• c: 40.254 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4896.6 ± 1.1 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 7
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No