Information card for entry 4117912

Structure parameters

• Formula: C40 H50 N2 O6 Ru
• Calculated formula: C40 H50 N2 O6 Ru
• SMILES: [Ru]1(OC(=O)C(C)(C)C)(=C2N(CCN2c2c(cc(cc2C)C)C)C23C[C@@H]4C[C@H](C2)CC(C4)[C@H]3[C@@H]1c1ccccc1OC(C)C)(C#[O])(C#[O])C#[O].[Ru]1(OC(=O)C(C)(C)C)(=C2N(CCN2c2c(cc(cc2C)C)C)C23C[C@H]4C[C@@H](C2)CC(C4)[C@@H]3[C@H]1c1ccccc1OC(C)C)(C#[O])(C#[O])C#[O]
• 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: 18.4243 ± 0.0007 Å
• b: 17.626 ± 0.0007 Å
• c: 23.0612 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7489 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 2.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No