Information card for entry 4064104

Structure parameters

• Formula: C14 H8 N2 O9 Ru3
• Calculated formula: C14 H8 N2 O9 Ru3
• SMILES: C12[N]3(CC=CN1C)[Ru]14(C#[O])(C#[O])(C#[O])[Ru]=2(C#[O])(C#[O])(C#[O])[Ru]31(C#[O])(C#[O])(C#[O])[H]4
• 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: 8.8891 ± 0.0002 Å
• b: 8.9331 ± 0.0002 Å
• c: 12.7932 ± 0.0004 Å
• α: 90.455 ± 0.002°
• β: 94.805 ± 0.002°
• γ: 110.822 ± 0.002°
• Cell volume: 945.41 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No