Information card for entry 4066016

Structure parameters

• Formula: C46 H51 P3 Ru S2
• Calculated formula: C50 H51 P3 Ru S2
• SMILES: [Ru]12(Sc3c(cccc3C)C)(Sc3c(cccc3C)C)[P](CC[P]1(CC[P]2(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Carbon−Hydrogen Bond Cleavage Reaction in 5-Coordinate Bis(2,6-dimethylbenzenethiolato)ruthenium(II) Complexes
• Authors of publication: Hirano, Masafumi; Togashi, Sayaka; Ito, Muneaki; Sakaguchi, Yuko; Komine, Nobuyuki; Komiya, Sanshiro
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 14
• Pages of publication: 3146
• a: 13.2 ± 0.2 Å
• b: 24.1 ± 0.3 Å
• c: 14.8 ± 0.2 Å
• α: 90°
• β: 107 ± 1°
• γ: 90°
• Cell volume: 4502 ± 11 ų
• Cell temperature: 270.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No