Information card for entry 7711024

Structure parameters

• Formula: C28 H31 Cl N2 O3 Ru S
• Calculated formula: C28 H31 Cl N2 O3 Ru S
• SMILES: [Ru]123456(Cl)(N(S(=O)(=O)c7occc7)[C@H]([C@@H]([NH2]1)c1ccccc1)c1ccccc1)[c]1([cH]3[cH]6[c]5([cH]4[cH]21)C)C(C)C
• 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: 12.0383 ± 0.0001 Å
• b: 12.8861 ± 0.0001 Å
• c: 18.521 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2873.1 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0202
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No