Information card for entry 4106132

Structure parameters

• Formula: C33 H42 Cl2 N2 O Ru
• Calculated formula: C33 H42 Cl2 N2 O Ru
• SMILES: [Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)C(C)C)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)[C@H](c1ccccc1)C
• Title of publication: Highly Selective Ruthenium Metathesis Catalysts for Ethenolysis
• Authors of publication: Renee M. Thomas; Benjamin K. Keitz; Timothy M. Champagne; Robert H. Grubbs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 7490 - 7496
• a: 10.5474 ± 0.0003 Å
• b: 15.6796 ± 0.0005 Å
• c: 19.1646 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3169.42 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections included in the refinement: 0.0349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No