Information card for entry 4067149

Structure parameters

• Formula: C28 H28 Fe P S2
• Calculated formula: C28 H28 Fe P S2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]162345[P](c2c(cccc2)S1)(c1c(cccc1)S6)c1ccccc1)C)C)C)C
• 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: 10.4176 ± 0.0009 Å
• b: 22.2562 ± 0.0018 Å
• c: 10.4326 ± 0.001 Å
• α: 90°
• β: 90.655 ± 0.003°
• γ: 90°
• Cell volume: 2418.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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 all reflections: 0.1433
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No