Information card for entry 4106213

Structure parameters

• Formula: C37 H50 N2 O3 Ru
• Calculated formula: C37 H50 N2 O3 Ru
• SMILES: [Ru]123([O](c4c(C=3)cccc4)C(C)C)([O]=C(O1)C(C)(C)C)=C1N(CCN1c1c(cc(cc1C)C)C)C13C[C@@H]4C[C@H](C1)CC([C@@H]23)C4.[Ru]123([O](c4c(C=3)cccc4)C(C)C)([O]=C(O1)C(C)(C)C)=C1N(CCN1c1c(cc(cc1C)C)C)C13C[C@H]4C[C@@H](C1)CC([C@H]23)C4
• Title of publication: Chelated Ruthenium Catalysts for Z-Selective Olefin Metathesis
• Authors of publication: Koji Endo; Robert H. Grubbs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8525 - 8527
• a: 22.1032 ± 0.0009 Å
• b: 14.2805 ± 0.0006 Å
• c: 25.7699 ± 0.0011 Å
• α: 90°
• β: 115.251 ± 0.002°
• γ: 90°
• Cell volume: 7356.9 ± 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: 0.1101
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 2.485
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No