Information card for entry 4073566

Structure parameters

• Formula: C29 H8 O17 Ru6 S2
• Calculated formula: C29 H8 O17 Ru6 S2
• SMILES: [Ru]12([S]345[Ru]6789([Ru]%10%113([Ru]3%124([Ru]56([Ru]7%103(C#[O])(C#[O])C#[O])(C%12=O)(C#[O])(C#[O])C9=O)(C%11=O)(C#[O])C#[O])(C8=O)(C#[O])C#[O])([S](c3c1cccc3)c1c2cccc1)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: 11.456 ± 0.001 Å
• b: 15.88 ± 0.001 Å
• c: 19.179 ± 0.001 Å
• α: 90°
• β: 90.261 ± 0.001°
• γ: 90°
• Cell volume: 3489 ± 0.4 ų
• Cell temperature: 87 ± 2 K
• Ambient diffraction temperature: 87 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No