Information card for entry 4106853

Structure parameters

• Formula: C32 H36 Cl N2 O2.5 Ru S
• Calculated formula: C32 H35 Cl N2 O2.5 Ru S
• SMILES: [Ru]1234567(Cl)[NH](CCCC[c]82[cH]7[cH]6[c]5([cH]4[cH]38)C)[C@H]([C@@H](N1S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccccc1.O
• Title of publication: Oxo-Tethered Ruthenium(II) Complex as a Bifunctional Catalyst for Asymmetric Transfer Hydrogenation and H2 Hydrogenation
• Authors of publication: Taichiro Touge; Tomohiko Hakamata; Hideki Nara; Tohru Kobayashi; Noboru Sayo; Takao Saito; Yoshihito Kayaki; Takao Ikariya
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14960 - 14963
• a: 12.582 ± 0.003 Å
• b: 17.311 ± 0.004 Å
• c: 13.987 ± 0.003 Å
• α: 90°
• β: 99.586 ± 0.003°
• γ: 90°
• Cell volume: 3003.9 ± 1.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No