Information card for entry 4074847

Structure parameters

• Formula: C37 H18 N2 O15 Ru6
• Calculated formula: C37 H18 N2 O15 Ru6
• SMILES: c12cccc(C)[n]2[Ru]2(C#[O])(C#[O])(C#[O])[Ru]3456([C]78([C]9%10%11=[C]%12(Cc%13ccccc%13)[Ru]%13%14%15%11(C#[O])(C#[O])N14([Ru]2579%13(C#[O])(C#[O])[Ru]%12%15(C#[O])(C#[O])C#[O])[Ru]68%10%14(C3=O)(C#[O])C#[O])c1ccccc1)(C#[O])C#[O]
• 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: 17.567 ± 0.004 Å
• b: 12.218 ± 0.003 Å
• c: 18.911 ± 0.004 Å
• α: 90°
• β: 97.009 ± 0.004°
• γ: 90°
• Cell volume: 4028.6 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No