Information card for entry 4129359

Structure parameters

• Formula: C31 H36 Cl2 N2 O Ru
• Calculated formula: C31 H36 Cl2 N2 O Ru
• SMILES: Cl[Ru]1(Cl)(=C2N(c3c(C)cc(C)cc3C)CCN2c2c(C)cc(C)cc2C)=Cc2ccccc2[O]1C1CC1
• 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: 22.9578 ± 0.0005 Å
• b: 10.1978 ± 0.0002 Å
• c: 24.618 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5763.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No