Information card for entry 7151871

Structure parameters

• Formula: C31 H37 Cl N2 O3 Ru S
• Calculated formula: C31 H37 Cl N2 O3 Ru S
• SMILES: [Ru]123456(Cl)(N(S(=O)(=O)c7ccc(C)cc7)[C@H](c7ccccc7)[C@@H](c7ccccc7)[N]1(C)C)[cH]1[cH]2[cH]3[cH]4[cH]5[cH]61.OCC
• 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: 10.3603 ± 0.0002 Å
• b: 11.0519 ± 0.0003 Å
• c: 14.0747 ± 0.0003 Å
• α: 90.6376 ± 0.0019°
• β: 103.528 ± 0.0017°
• γ: 107.614 ± 0.002°
• Cell volume: 1487.55 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No