Information card for entry 7151870

Structure parameters

• Formula: C31 H33 Cl N2 O2 Ru S
• Calculated formula: C31 H33 Cl N2 O2 Ru S
• SMILES: [Ru]1234567(Cl)N(S(=O)(=O)c8ccc(C)cc8)[C@H](c8ccccc8)[C@@H](c8ccccc8)[N]1(C)CCC[c]12[cH]3[cH]4[cH]5[cH]6[cH]71
• Title of publication: The importance of the N-H bond in Ru/TsDPEN complexes for asymmetric transfer hydrogenation of ketones and imines.
• Authors of publication: Soni, Rina; Cheung, Fung Kei; Clarkson, Guy C.; Martins, Jose E. D.; Graham, Mark A.; Wills, Martin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 3290 - 3294
• a: 8.39707 ± 0.00008 Å
• b: 9.14896 ± 0.00009 Å
• c: 35.0858 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2695.45 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No