Information card for entry 4340181

Structure parameters

• Chemical name: trans-Bis(O-ethyldithiocarbonato)bis(triphenylphosphine)ruthenium(III) Hexafluorophosphate
• Formula: C42 H40 F6 O2 P3 Ru S4
• Calculated formula: C42 H40 F6 O2 P3 Ru S4
• SMILES: [Ru]12([S]=C(S1)OCC)([S]=C(S2)OCC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Syntheses, structural determinations of [Ru(ROCS2)2(PPh3)2](+/0) pairs, and kinetic analyses of thermal reactions involving transient trans-[Ru(iPrOCS2)2(PPh3)2] species (ROCS2(-) = ethyl- or isopropyldithiocarbonate and PPh3 = triphenylphosphine).
• Authors of publication: Noda, Kyoko; Ohuchi, Yuko; Hashimoto, Akira; Fujiki, Masayuki; Itoh, Sumitaka; Iwatsuki, Satoshi; Noda, Toshiaki; Suzuki, Takayoshi; Kashiwabara, Kazuo; Takagi, Hideo D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 1349 - 1355
• a: 18.622 ± 0.004 Å
• b: 21.445 ± 0.006 Å
• c: 11.089 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4428 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1964
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No