Information card for entry 4077475

Structure parameters

• Formula: C59 H46 Cl2 O9 Ru3
• Calculated formula: C59 H46 Cl2 O9 Ru3
• SMILES: [Ru]12345([Ru]6789([Ru]%10%11%121([C]3(=[C]%10(C(c1ccccc1)(c1ccccc1)O)C6%11)OC(=C(c1ccccc1)c1ccccc1)C=2)(C1([C]49%12[C]8(=[CH2]7)C(c2ccccc2)(c2ccccc2)O1)C(C)(C)C)(C#[O])C#[O])(C#[O])(C#[O])C5=O)C#[O].C(Cl)Cl
• Title of publication: Reactivity of a Triruthenium Acetylide Complex toward Alkynes and the Silica-Mediated Dehydration of Cluster-Bound Alkynols: X-ray Crystal Structures of the Novel Butadienyl Species [Ru3(CO)8{μ3-η8-C(But)CC(Ph)C(H)Ph}] and the Unusual Complex [Ru3(CO)5(μ-CO){μ3-η5-CC(But)- OC(Ph)2CCH}{μ3-η6-CHC(CPh2OH)COC(CPh2)CH}]
• Authors of publication: Charmant, Jonathan P. H.; Davies, Guy; King, Philip J.; Wigginton, James R.; Sappa, E.
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 2330
• a: 10.5781 ± 0.0019 Å
• b: 15.541 ± 0.003 Å
• c: 17.914 ± 0.005 Å
• α: 100.436 ± 0.01°
• β: 96 ± 0.02°
• γ: 108.794 ± 0.015°
• Cell volume: 2699.5 ± 1.1 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: 0.0797
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No