Information card for entry 7027031

Structure parameters

• Formula: C38 H21 Ir O10 Ru3
• Calculated formula: C38 H21 Ir O10 Ru3
• SMILES: [Ir]1234([Ru]56([Ru]71(C#[O])(C#[O])(C#[O])[C]14([Ru]425(C#[O])(C#[O])([C]3(=[CH]4c2ccccc2)c2ccccc2)[C]671c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Triruthenium‒iridium clusters containing alkyne ligands: synthesis, structure, and catalytic implications of [(μ-H)IrRu3(CO)11(μ3-η2-PhCCPh)] and [IrRu3(CO)10(μ4-η2-PhCCPh)(μ-η2-PhCCHPh)]
• Authors of publication: Ferrand, Vincent; Süss-Fink, Georg; Neels, Antonia; Stoeckli-Evans, Helen
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 22
• Pages of publication: 3825
• a: 9.7805 ± 0.0009 Å
• b: 10.961 ± 0.001 Å
• c: 18.1569 ± 0.0016 Å
• α: 83.294 ± 0.011°
• β: 85.845 ± 0.011°
• γ: 69.536 ± 0.01°
• Cell volume: 1810.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0469
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No