Information card for entry 4122281

Structure parameters

• Formula: C42 H57 N O2 Ti
• Calculated formula: C42 H57 N O2 Ti
• SMILES: [Ti]1([N](=Cc2c(O1)c(cc(c2)C)C12CC3CC(C1)CC(C2)C3)c1c(cccc1)c1c(OC)cccc1)(CC(C)(C)C)(CC(C)(C)C)C
• 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: 9.5811 ± 0.0012 Å
• b: 20.012 ± 0.003 Å
• c: 19.283 ± 0.002 Å
• α: 90°
• β: 101.171 ± 0.004°
• γ: 90°
• Cell volume: 3627.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1128
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No