Information card for entry 4120122

Structure parameters

• Formula: C41 H50 N2 O4 Ru
• Calculated formula: C41 H50 N2 O4 Ru
• SMILES: [Ru]123([O](c4c(C=3)cccc4)C(C)C)([O]=C(O1)[C@@H](OC)c1ccccc1)=C1N(CCN1c1c(cc(cc1C)C)C)C13[C@H]2C2C[C@@H](C[C@H](C1)C2)C3
• Title of publication: Highly Z-Selective and Enantioselective Ring-Opening/Cross-Metathesis Catalyzed by a Resolved Stereogenic-at-Ru Complex
• Authors of publication: John Hartung; Robert H. Grubbs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10183 - 10185
• a: 9.6582 ± 0.0006 Å
• b: 14.7827 ± 0.0009 Å
• c: 12.9177 ± 0.0008 Å
• α: 90°
• β: 105.749 ± 0.003°
• γ: 90°
• Cell volume: 1775.08 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No