Information card for entry 4067151

Structure parameters

• Formula: C41 H49 Cl8 Fe P Ru S2
• Calculated formula: C41 H49 Cl8 Fe P Ru S2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]1672345[P]2(c3ccccc3)c3c(cccc3)[S]1[Ru]13457([c]7([c]5([c]4([c]3([c]17C)C)C)C)C)([S]6c1c2cccc1)Cl)C)C)C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.[Cl-]
• Title of publication: Preparation of Thiolate-Bridged Dinuclear Ruthenium Complexes Bearing a Phosphine Ligand and Application to Propargylic Reduction of Propargylic Alcohols with 2-Propanol
• Authors of publication: Yuki, Masahiro; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 5994
• a: 19.2315 ± 0.0008 Å
• b: 13.347 ± 0.0006 Å
• c: 19.8035 ± 0.0008 Å
• α: 90°
• β: 114.761 ± 0.001°
• γ: 90°
• Cell volume: 4615.9 ± 0.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 7
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No