Information card for entry 4104674

Structure parameters

• Formula: C51 H54 Cl2 N2 O Ru
• Calculated formula: C51 H54 Cl2 N2 O Ru
• SMILES: [Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2c1ccccc1)C(C)C)=C1N(CCN1c1c2ccccc2ccc1C1CCCCC1)c1c2ccccc2ccc1C1CCCCC1
• 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: 12.2558 ± 0.0001 Å
• b: 15.2007 ± 0.0001 Å
• c: 23.4902 ± 0.0002 Å
• α: 90°
• β: 94.7499 ± 0.0005°
• γ: 90°
• Cell volume: 4361.12 ± 0.06 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No