Information card for entry 4343213

Structure parameters

• Chemical name: dichloro(methanol)thiocarbonylbis(triphenylphosphine)ruthenium(II)
• Formula: C38 H34 Cl2 O P2 Ru S
• Calculated formula: C38 H34 Cl2 O P2 Ru S
• SMILES: [Ru](Cl)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([OH]C)C#[S]
• Title of publication: Formation of a Stable Complex, RuCl2(S2CPPh3)(PPh3)2, Containing an Unstable Zwitterion from the Reaction of RuCl2(PPh3)3 with Carbon Disulfide.
• Authors of publication: Ghiassi, Kamran B.; Walters, Daniel T.; Aristov, Michael M.; Loewen, Natalia D.; Berben, Louise A.; Rivera, Melissa; Olmstead, Marilyn M.; Balch, Alan L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 4565 - 4573
• a: 12.5945 ± 0.0007 Å
• b: 16.5294 ± 0.0009 Å
• c: 16.4597 ± 0.0009 Å
• α: 90°
• β: 102.182 ± 0.003°
• γ: 90°
• Cell volume: 3349.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0317
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No