Information card for entry 4323445

Structure parameters

• Chemical name: [2(S),3(S)-Bis(diphenylphosphino)butane-(eta-5-cyclopentadienyl)-(methyl-ph= enyl-sulfide)-ruthenium]hexafluorophosphate
• Formula: C40 H41 F6 P3 Ru S
• Calculated formula: C40 H41 F6 P3 Ru S
• SMILES: [Ru]12345([cH]6[cH]4[cH]3[cH]2[cH]16)([P](c1ccccc1)(c1ccccc1)[C@H]([C@H](C)[P]5(c1ccccc1)c1ccccc1)C)[S](c1ccccc1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Oxidation of Thioether Ligands in Pseudotetrahedral Cyclopentadienylruthenium Complexes: Toward a New Stereoselective Synthesis of Chiral Sulfoxides1
• Authors of publication: Wolfdieter A. Schenk; Jürgen Frisch; Michael Dürr; Nicolai Burzlaff; Dietmar Stalke; Roland Fleischer; Waldemar Adam; Frank Prechtl; Alexander K. Smerz
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 2372 - 2378
• a: 11.269 ± 0.003 Å
• b: 15.104 ± 0.002 Å
• c: 23.177 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3944.9 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.2626
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections: 0.1421
• Weighted residual factors for significantly intense reflections: 0.0974
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.137
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No