Information card for entry 4104377

Structure parameters

• Formula: C58 H56 Cl5 N5 O Ru
• Calculated formula: C58 H56 Cl5 N5 O Ru
• SMILES: [Ru](Cl)(Cl)(C#[N]c1ccc(Cl)cc1)(C#[N]c1ccc(Cl)cc1)(C#[N]c1ccc(Cl)cc1)=C1N(CCN1C1=C(C=C(C=C(C1c1c(OC(C)C)cccc1)C)C)C)c1c(cc(cc1C)C)C.c1ccccc1
• Title of publication: Ligand-Promoted Carbene Insertion into the Aryl Substituent of an N-Heterocyclic Carbene Ligand in Ruthenium-Based Metathesis Catalysts
• Authors of publication: Brandon R. Galan; Mateusz Pitak; Milan Gembicky; Jerome B. Keister; Steven T. Diver
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 6822 - 6832
• a: 13.4404 ± 0.0007 Å
• b: 15.3105 ± 0.0008 Å
• c: 16.4038 ± 0.0009 Å
• α: 117.398 ± 0.001°
• β: 112.842 ± 0.001°
• γ: 90.063 ± 0.002°
• Cell volume: 2694.4 ± 0.3 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No