Information card for entry 4064105

Structure parameters

• Formula: C14 H8 N2 O9 Ru3
• Calculated formula: C14 H8 N2 O9 Ru3
• SMILES: [Ru]12([Ru]34([Ru]1(C#[O])(C#[O])(C#[O])([N]13C=CCN(C)C=21)[H]4)(C#[O])(C#[O])C#[O])(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: 15.3241 ± 0.0002 Å
• b: 12.5768 ± 0.0002 Å
• c: 9.8728 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1902.77 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2387
• Weighted residual factors for all reflections included in the refinement: 0.2619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No