Information card for entry 4073567

Structure parameters

• Formula: C31 H12 O13 Ru5 S2
• Calculated formula: C31 H12 O13 Ru5 S2
• SMILES: [Ru]1234([Ru]5678([Ru]9%10%11([Ru]%121([S]259[Ru]1(C#[O])(C#[O])(C#[O])c2ccccc2[S]3c2c1cccc2)(C%10=O)(C#[O])(C#[O])[C]147[C]8%11%12C=CC=C1)(C6=O)(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: New Ruthenium Carbonyl Clusters Containing Unusual μ5-Sulfido-, μ4-Benzyne-, and Thianthrene-Derived Ligands: Insertion of Ruthenium into the Thianthrene Ring by C−S Activation
• Authors of publication: Hassan, Mohammad R.; Kabir, Shariff E.; Nicholson, Brian K.; Nordlander, Ebbe; Uddin, Md. Nazim
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 18
• Pages of publication: 4627
• a: 9.4548 ± 0.0001 Å
• b: 10.5298 ± 0.0001 Å
• c: 19.1888 ± 0.0002 Å
• α: 90.504 ± 0.001°
• β: 101.411 ± 0.001°
• γ: 115.811 ± 0.001°
• Cell volume: 1676.01 ± 0.03 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 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: 0.0251
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No