Information card for entry 7225901

Structure parameters

• Formula: C26 H30 Cl2 N2 O4 Ru S
• Calculated formula: C26 H30 Cl2 N2 O4 Ru S
• SMILES: [Ru]12345(Cl)(Cl)([S]=C(NC(=O)c6occc6)N[C@@H](Cc6ccccc6)C(=O)OC)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C)C(C)C
• Title of publication: Ru(II)-p-cymene complexes containing ester of chiral D/L-phenylalanine derived aroylthiourea ligands for enantioselective reduction of pro-chiral ketones
• Authors of publication: Mary Sheeba, Mani; Muthu Tamizh, M.; Babu, S. Ganesh; Bhuvanesh, Nattamai; Karvembu, R.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.398 ± 0.002 Å
• b: 13.064 ± 0.003 Å
• c: 18.578 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2766.3 ± 1 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 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: 0.0296
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No