Information card for entry 1520736

Structure parameters

• Formula: C16 H16 N2 O S
• Calculated formula: C16 H16 N2 O S
• Title of publication: Half-sandwich Ru(η6-C6H6) complexes with chiral aroylthioureas for enhanced asymmetric transfer hydrogenation of ketones ‒ experimental and theoretical studies
• Authors of publication: Mary Sheeba, Mani; Preethi, Sankaranarayanan; Nijamudheen, A.; Muthu Tamizh, Manoharan; Datta, Ayan; Farrugia, Louis J.; Karvembu, Ramasamy
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 4790
• a: 7.2412 ± 0.0003 Å
• b: 10.1066 ± 0.0004 Å
• c: 19.681 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1440.33 ± 0.1 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: 0.0238
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No