Information card for entry 4069663

Structure parameters

• Formula: C126 H96 Ca Cl4 I2 O18 Ru4
• Calculated formula: C126 H84 Ca Cl4 I2 O18 Ru4
• SMILES: [C]12(=O)[C]3(c4ccccc4)=[C]4(c5ccccc5)[C]5(c6ccccc6)=[C]1(c1ccccc1)[Ru]2345(C#[O])(C#[O])[I][Ru]1234(C#[O])(C#[O])[C]5(c6ccccc6)=[C]1(c1ccccc1)[C]2(c1ccccc1)=[C]3(c1ccccc1)[C]45=[O][Ca]([OH2])([OH2])([OH2])([OH2])[O]=[C]12[C]3(=[C]4([C]5(=[C]1(c1ccccc1)[Ru]2345([I][Ru]1234([C]5(=[C]1([C]2(=[C]3([C]45=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O])c1ccccc1)c1ccccc1)c1ccccc1.O.O.C(Cl)Cl.C(Cl)Cl
• Title of publication: Formation of an Iodide-Bridged Diruthenium Complex from [(η5-Ph4C4COH)(CO)2RuI] and [(Ph4C4CO)(CO)2Ru]2: An Efficient Catalyst for Alcohol Oxidation with Ag2O
• Authors of publication: Do, Youngshil; Ko, Soo-Byung; Hwang, In-Chul; Lee, Kyung-Eun; Lee, Soon W.; Park, Jaiwook
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 4624
• a: 15.6348 ± 0.0002 Å
• b: 16.9401 ± 0.0002 Å
• c: 23.1628 ± 0.0003 Å
• α: 90°
• β: 95.593 ± 0.001°
• γ: 90°
• Cell volume: 6105.58 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0918
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1435
• 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