Information card for entry 1547476

Structure parameters

• Formula: C35 H47 N3 O4 Ru
• Calculated formula: C35 H47 N3 O4 Ru
• SMILES: [Ru]123([O](c4c(C=2)cccc4)C(C)C)(ON(=O)=[O]1)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)C12[C@H]3C3C[C@@H](C[C@H](C1)C3)C2.[Ru]123([O](c4c(C=2)cccc4)C(C)C)(ON(=O)=[O]1)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)C12[C@@H]3C3C[C@H](C[C@@H](C1)C3)C2
• Title of publication: Ru-based Z-selective metathesis catalysts with modified cyclometalated carbene ligands
• Authors of publication: Bronner, Sarah M.; Herbert, Myles B.; Patel, Paresma R.; Marx, Vanessa M.; Grubbs, Robert H.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Pages of publication: 4091 - 4098
• a: 10.5222 ± 0.0008 Å
• b: 19.595 ± 0.0015 Å
• c: 15.8493 ± 0.0012 Å
• α: 90°
• β: 99.34 ± 0.002°
• γ: 90°
• Cell volume: 3224.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0653
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No