Information card for entry 4104675

Structure parameters

• Formula: C51 H58 Cl2 N2 O Ru
• Calculated formula: C51 H58 Cl2 N2 O Ru
• SMILES: [Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2c1ccccc1)C(C)C)=C1N(CCN1c1c2cc(ccc2ccc1C(C)C)C(C)C)c1c2cc(ccc2ccc1C(C)C)C(C)C
• Title of publication: Impact of NHC Ligand Conformation and Solvent Concentration on the Ruthenium-Catalyzed Ring-Closing Metathesis Reaction
• Authors of publication: Michele Gatti; Ludovic Vieille-Petit; Xinjun Luan; Ronaldo Mariz; Emma Drinkel; Anthony Linden; Reto Dorta
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 9498 - 9499
• a: 21.4578 ± 0.0004 Å
• b: 11.7706 ± 0.0002 Å
• c: 36.694 ± 0.0007 Å
• α: 90°
• β: 104.011 ± 0.0008°
• γ: 90°
• Cell volume: 8992.1 ± 0.3 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No