Information card for entry 4070631

Structure parameters

• Chemical name: bis(3,5-bis(trifluoromethyl)benzoato-O,O')- penta(carbonyl)-(eta2-toluene)-diruthenium(I,I)
• Formula: C30 H14 F12 O9 Ru2
• Calculated formula: C30 H14 F12 O9 Ru2
• SMILES: [Ru]123([O]=C(O[Ru]2([O]=C(O1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C#[O])(C#[O])C#[O])c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C#[O])(C#[O])[cH]1[cH]3cccc1C
• Title of publication: Influence of Electron-Deficient Ruthenium(I) Carbonyl Carboxylates on the Vinylogous Reactivity of Metal Carbenoids
• Authors of publication: Sevryugina, Yulia; Weaver, Beth; Hansen, Jørn; Thompson, Janelle; Davies, Huw M. L.; Petrukhina, Marina A.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 8
• Pages of publication: 1750
• a: 11.5905 ± 0.0007 Å
• b: 11.9241 ± 0.0007 Å
• c: 13.0024 ± 0.0008 Å
• α: 76.263 ± 0.001°
• β: 73.727 ± 0.001°
• γ: 77.817 ± 0.001°
• Cell volume: 1655.44 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No