Information card for entry 4064107

Structure parameters

• Formula: C28 H14 N4 O18 Ru6
• Calculated formula: C28 H14 N4 O18 Ru6
• SMILES: [Ru]123([Ru]4([Ru]1(C#[O])(C#[O])(=C1[N]24[C@@H]([C@@H]2N(C4=[Ru]5([Ru]67([Ru]5(C#[O])(C#[O])(C#[O])([N]46C=C2)[H]7)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])C)C=CN1C)C#[O])(C#[O])(C#[O])(C#[O])[H]3)(C#[O])(C#[O])C#[O].[Ru]123([Ru]4([Ru]1(C#[O])(C#[O])(=C1[N]24[C@H]([C@H]2N(C4=[Ru]5([Ru]67([Ru]5(C#[O])(C#[O])(C#[O])([N]46C=C2)[H]7)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])C)C=CN1C)C#[O])(C#[O])(C#[O])(C#[O])[H]3)(C#[O])(C#[O])C#[O]
• Title of publication: Reactivity of Cationic Triruthenium Carbonyl Clusters: From Pyrimidinium Ligands to N-Heterocyclic Carbenes
• Authors of publication: Cabeza, Javier A.; del Río, Ignacio; Pérez-Carreño, Enrique; Pruneda, Vanessa
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1148
• a: 16.8303 ± 0.0001 Å
• b: 13.6258 ± 0.0001 Å
• c: 34.772 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7974.13 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No