Information card for entry 4066846

Structure parameters

• Formula: C14 H10 N2 O9 Os3
• Calculated formula: C14 H10 N2 O9 Os3
• SMILES: C1(N(C=CN1C)C)=[Os]123(C#[O])(C#[O])[Os](C#[O])(C#[O])(C#[O])([Os]1(C#[O])(C#[O])(C#[O])C#[O])([H]2)[H]3
• Title of publication: Reactivity of [Os3(μ-H)2(CO)10] with N-Heterocyclic Carbenes: A Combined Experimental and DFT Computational Study§
• Authors of publication: Cabeza, Javier A.; del Río, Ignacio; Fernández-Colinas, José M.; Pérez-Carreño, Enrique; Sánchez-Vega, M. Gabriela; Vázquez-García, Digna
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3828
• a: 8.8493 ± 0.0001 Å
• b: 17.5956 ± 0.0002 Å
• c: 14.0691 ± 0.0002 Å
• α: 90°
• β: 102.775 ± 0.001°
• γ: 90°
• Cell volume: 2136.45 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No