Information card for entry 4123851

Structure parameters

• Formula: C52 H40 F6 Fe N4 O6 S2
• Calculated formula: C52 H40 F6 Fe N4 O6 S2
• SMILES: [Fe]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[NH](c4c(c5ccccc5cc4c4ccccc4)c4c([NH]3Cc3[n]1cccc3)c(c1ccccc1)cc1c4cccc1)Cc1[n]2cccc1.c1ccccc1
• 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: 12.291 ± 0.002 Å
• b: 12.302 ± 0.002 Å
• c: 15.856 ± 0.003 Å
• α: 89.987 ± 0.004°
• β: 89.989 ± 0.004°
• γ: 81.769 ± 0.004°
• Cell volume: 2372.8 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.028
• Goodness-of-fit parameter for all reflections included in the refinement: 2.749
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No