Information card for entry 1547477

Structure parameters

• Formula: C41 H61 N3 O5 Ru
• Calculated formula: C41 H61 N3 O5 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)C13C2C2CC(CC(C1)C2)C3.O(CC)CC
• 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: 10.5807 ± 0.0005 Å
• b: 11.4363 ± 0.0006 Å
• c: 18.2848 ± 0.0009 Å
• α: 77.754 ± 0.002°
• β: 78.1 ± 0.002°
• γ: 63.815 ± 0.002°
• Cell volume: 1924.23 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No