Information card for entry 4342628

Structure parameters

• Formula: C29 H27 Cl2 F6 N4 O2 P Ru S
• Calculated formula: C29 H27 Cl2 F6 N4 O2 P Ru S
• SMILES: [Ru]123(Oc4c(cccc4)[S]3(=O)CC)([n]3c(c4[n]1cccc4)cccc3)[n]1ccccc1c1[n]2cccc1.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Enantioselective Syntheses of Sulfoxides in Octahedral Ruthenium(II) Complexes via a Chiral-at-Metal Strategy.
• Authors of publication: Li, Zheng-Zheng; Wen, A-Hao; Yao, Su-Yang; Ye, Bao-Hui
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2726 - 2733
• a: 10.9404 ± 0.0002 Å
• b: 14.2532 ± 0.0002 Å
• c: 20.8005 ± 0.0004 Å
• α: 90°
• β: 101.441 ± 0.002°
• γ: 90°
• Cell volume: 3179.09 ± 0.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 9
• 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: 0.066
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No