Information card for entry 4082063

Structure parameters

• Formula: C34 H41 N O2 Ti
• Calculated formula: C34 H41 N O2 Ti
• SMILES: [Ti]1([N](=Cc2c(O1)c(cc(c2)C)C12CC3CC(C1)CC(C2)C3)c1c(cccc1)c1c(OC)cccc1)(C)(C)C
• Title of publication: Highly Selective Olefin Trimerization Catalysis by a Borane-Activated Titanium Trimethyl Complex
• Authors of publication: Sattler, Aaron; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 6899
• a: 12.622 ± 0.0004 Å
• b: 18.3101 ± 0.0007 Å
• c: 13.1507 ± 0.0005 Å
• α: 90°
• β: 108.341 ± 0.002°
• γ: 90°
• Cell volume: 2884.87 ± 0.18 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: 0.0803
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No