Information card for entry 4079680

Structure parameters

• Formula: C53 H38 Cl2 N8 O20 Ru6
• Calculated formula: C53 H38 Cl2 N8 O20 Ru6
• SMILES: C12N(C)C=CN1Cc1ccccc1CN1C=CN(C1=[Ru]1(C#[O])(C#[O])(C#[O])[Ru]=2(C#[O])(C#[O])(C#[O])[Ru]1(C#[O])(C#[O])(C#[O])C#[O])C.C(Cl)Cl
• Title of publication: Reactivity of a Bis(N-heterocyclic carbene) with Ruthenium Carbonyl. Synthesis of Mono- and Trinuclear Derivatives and Ligand Modification via C‒H Bond Activation
• Authors of publication: Cabeza, Javier A.; Damonte, Marina; Pérez-Carreño, Enrique
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8355
• a: 18.1595 ± 0.0002 Å
• b: 16.0778 ± 0.0001 Å
• c: 21.4623 ± 0.0002 Å
• α: 90°
• β: 108.734 ± 0.001°
• γ: 90°
• Cell volume: 5934.25 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No