Information card for entry 7711022

Structure parameters

• Formula: C34 H42 Cl N3 O3 Ru S
• Calculated formula: C34 H42 Cl N3 O3 Ru S
• SMILES: [Ru]123456(Cl)(N(S(=O)(=O)c7c8NCCCc8ccc7)[C@@H](c7ccccc7)[C@@H]([NH2]1)c1ccccc1)[cH]1[cH]2[c]6([cH]3[cH]5[c]41C(C)C)C.OC
• Title of publication: Heterocycle-containing Noyori-Ikariya Catalysts for Asymmetric Transfer Hydrogenation of Ketones
• Authors of publication: Khamis, Noha; Clarkson, Guy James; Wills, Martin
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.4094 ± 0.00006 Å
• b: 14.51707 ± 0.0001 Å
• c: 12.09559 ± 0.00008 Å
• α: 90°
• β: 102.911 ± 0.0007°
• γ: 90°
• Cell volume: 1610.45 ± 0.019 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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 all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No