Information card for entry 4121302

Structure parameters

• Formula: C19 H23 F6 N2 O2 P Ru S
• Calculated formula: C19 H23 F6 N2 O2 P Ru S
• SMILES: [Ru]12345([S](=O)(CCC[c]61[cH]5[cH]4[cH]3[cH]26)c1ccc(OC)cc1)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A Chiral Sulfoxide-Ligated Ruthenium Complex for Asymmetric Catalysis: Enantio- and Regioselective Allylic Substitution
• Authors of publication: Barry M. Trost; Meera Rao; André P. Dieskau
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18697 - 18704
• a: 6.6143 ± 0.0006 Å
• b: 16.613 ± 0.0015 Å
• c: 20.6633 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2270.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.0281
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No