Information card for entry 4122278

Structure parameters

• Formula: C43 H64 Cl N O3 Si2 Ti
• Calculated formula: C43 H64 Cl N O3 Si2 Ti
• SMILES: [Ti]1(Cl)([N](=Cc2c(O1)c(cc(c2)C)C12CC3CC(C1)CC(C2)C3)c1c(cccc1)c1c(OC)cccc1)(C[Si](C)(C)C)C[Si](C)(C)C.O(CC)CC
• Title of publication: Lewis Acid promoted titanium alkylidene formation: off-cycle intermediates relevant to olefin trimerization catalysis.
• Authors of publication: Sattler, Aaron; VanderVelde, David G.; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 30
• Pages of publication: 10790 - 10800
• a: 9.262 ± 0.0003 Å
• b: 22.4163 ± 0.0009 Å
• c: 21.2155 ± 0.0008 Å
• α: 90°
• β: 95.996 ± 0.002°
• γ: 90°
• Cell volume: 4380.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0756
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No