Information card for entry 4082302

Structure parameters

• Formula: C14 H14 N2 O S2
• Calculated formula: C14 H14 N2 O S2
• SMILES: S=C(N[C@H](C)c1ccccc1)NC(=O)c1sccc1
• Title of publication: Chiral (η6-p-Cymene)ruthenium(II) Complexes Containing Monodentate Acylthiourea Ligands for Efficient Asymmetric Transfer Hydrogenation of Ketones
• Authors of publication: Sheeba, Mani Mary; Muthu Tamizh, Manoharan; Farrugia, Louis J.; Endo, Akira; Karvembu, Ramasamy
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 540
• a: 7.1813 ± 0.0002 Å
• b: 9.8395 ± 0.0002 Å
• c: 19.6244 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1386.67 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0219
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No