Information card for entry 4074848

Structure parameters

• Formula: C38 H20 Cl2 N2 O15 Ru6
• Calculated formula: C38 H20 Cl2 N2 O15 Ru6
• SMILES: c12cccc(C)[n]2[Ru]2(C#[O])(C#[O])(C#[O])[Ru]3456([C]78([C]9%103[CH]3=[CH](c%11ccccc%11)[Ru]%113(C#[O])(C#[O])(C#[O])[Ru]3259(C#[O])(C#[O])N214[Ru]167(C(=O)[Ru]8%10%11321(C#[O])C#[O])(C#[O])C#[O])c1ccccc1)(C#[O])C#[O].C(Cl)Cl
• Title of publication: Reactivity of Diphenylbutadiyne with a Hexaruthenium Dihydride. Unusual 1,1- andtrans-1,2-Additions of Two Hydrogen Atoms to an Internal CC Triple Bond
• Authors of publication: Cabeza, Javier A.; del Río, Ignacio; Fernández-Colinas, José M.; García-Álvarez, Pablo; Miguel, Daniel
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 6
• Pages of publication: 1492 - 1499
• a: 12.5797 ± 0.0001 Å
• b: 31.0551 ± 0.0004 Å
• c: 12.7125 ± 0.0002 Å
• α: 90°
• β: 117.678 ± 0.001°
• γ: 90°
• Cell volume: 4398.03 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0331
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No