Information card for entry 4076004

Structure parameters

• Formula: C61 H50 P4 Ru S2
• Calculated formula: C61 H50 P4 Ru S2
• SMILES: [Ru]12([S]=P(C2=P(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A Bis(thiophosphinoyl)methylene Ruthenium Carbene Complex: Synthesis, X-ray Crystal Structure, and DFT Calculations of Its Thermally Promoted Reverse α-Hydride Migration Process
• Authors of publication: Cantat, Thibault; Demange, Matthieu; Mézailles, Nicolas; Ricard, Louis; Jean, Yves; Le Floch, Pascal
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 20
• Pages of publication: 4838
• a: 18.404 ± 0.001 Å
• b: 16.115 ± 0.001 Å
• c: 17.33 ± 0.001 Å
• α: 90°
• β: 104.59 ± 0.001°
• γ: 90°
• Cell volume: 4974 ± 0.5 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No