Information card for entry 4117913

Structure parameters

• Formula: C45 H64 N2 O5 Ru
• Calculated formula: C45 H64 N2 O5 Ru
• SMILES: [Ru]1234(OC(=[O]1)C(C)(C)C)(OC(=[O]2)C(C)(C)C)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)C12C[C@@H]5C[C@H](C1)CC([C]32=[CH]4c1ccccc1OC(C)C)C5.[Ru]1234(OC(=[O]1)C(C)(C)C)(OC(=[O]2)C(C)(C)C)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)C12C[C@H]5C[C@@H](C1)CC([C]32=[CH]4c1ccccc1OC(C)C)C5
• Title of publication: Decomposition Pathways of Z-Selective Ruthenium Metathesis Catalysts
• Authors of publication: Myles B. Herbert; Yu Lan; Benjamin K. Keitz; Peng Liu; Koji Endo; Michael W. Day; K. N. Houk; Robert H. Grubbs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 7861 - 7866
• a: 10.1016 ± 0.0006 Å
• b: 19.2228 ± 0.0011 Å
• c: 24.4253 ± 0.0015 Å
• α: 90°
• β: 96.785 ± 0.004°
• γ: 90°
• Cell volume: 4709.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0792
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No