Information card for entry 4065812

Structure parameters

• Formula: C15 H16 N2 O8 Ru3
• Calculated formula: C15 H16 N2 O8 Ru3
• SMILES: C[N]1(C)[NH]2[Ru]345(C[CH]6=[C](C)(C)[Ru]7246(C(=O)[Ru]157(C3=O)(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: From Allenes to Edge-Bridging Allyl Ligands or Face-Capping Alkenyl Ligands on a Triruthenium Hydrido Carbonyl Cluster: An Experimental and DFT Computational Study†
• Authors of publication: Cabeza, Javier A.; del Río, Ignacio; Fernández-Colinas, José M.; Pérez-Carreño, Enrique; Vázquez-García, Digna
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 4818
• a: 9.4617 ± 0.0001 Å
• b: 13.8364 ± 0.0002 Å
• c: 15.833 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2072.79 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No