Information card for entry 4129361

Structure parameters

• Formula: C38 H46 Cl2 N2 O Ru
• Calculated formula: C38 H46 Cl2 N2 O Ru
• SMILES: [Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)C1C2CC3CC1CC(C3)C2)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Origins of initiation rate differences in ruthenium olefin metathesis catalysts containing chelating benzylidenes.
• Authors of publication: Engle, Keary M.; Lu, Gang; Luo, Shao-Xiong; Henling, Lawrence M.; Takase, Michael K.; Liu, Peng; Houk, K. N.; Grubbs, Robert H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 17
• Pages of publication: 5782 - 5792
• a: 19.095 ± 0.0013 Å
• b: 23.0197 ± 0.0014 Å
• c: 15.498 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6812.3 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No