Information card for entry 4118608

Structure parameters

• Formula: C38.91 H27.86 Cl0.05 O3.91 Ru
• Calculated formula: C38.906 H27.859 Cl0.047 O3.906 Ru
• Title of publication: Nonenzymatic Dynamic Kinetic Resolution of Secondary Alcohols via Enantioselective Acylation: Synthetic and Mechanistic Studies
• Authors of publication: Sarah Yunmi Lee; Jaclyn M. Murphy; Atsushi Ukai; Gregory C. Fu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15149 - 15153
• a: 19.5003 ± 0.001 Å
• b: 10.581 ± 0.0005 Å
• c: 14.9192 ± 0.0008 Å
• α: 90°
• β: 104.811 ± 0.001°
• γ: 90°
• Cell volume: 2976 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No