Information card for entry 1547473

Structure parameters

• Formula: C37 H51 N3 O4 Ru
• Calculated formula: C37 H51 N3 O4 Ru
• SMILES: [Ru]123([O](c4c(C=3)cccc4)C(C)C)(ON(=[O]1)=O)=C1N(CC(N1c1c(cccc1C(C)C)C(C)C)(C)C)C13[C@H]2C2C[C@@H](C[C@H](C1)C2)C3.[Ru]123([O](c4c(C=3)cccc4)C(C)C)(ON(=[O]1)=O)=C1N(CC(N1c1c(cccc1C(C)C)C(C)C)(C)C)C13[C@@H]2C2C[C@H](C[C@@H](C1)C2)C3
• 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: 16.0174 ± 0.0007 Å
• b: 10.8674 ± 0.0005 Å
• c: 20.309 ± 0.0009 Å
• α: 90°
• β: 104.291 ± 0.003°
• γ: 90°
• Cell volume: 3425.7 ± 0.3 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: 0.084
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No