Information card for entry 4082064

Structure parameters

• Formula: C66 H74 Mg N2 O5
• Calculated formula: C62 H64 Mg N2 O4
• SMILES: [Mg]123([N](=Cc4c(O1)c(cc(c4)C)C14CC5CC(C1)CC(C4)C5)c1c(cccc1)c1c([O]2C)cccc1)[N](=Cc1c(O3)c(cc(c1)C)C12CC3CC(C1)CC(C2)C3)c1c(cccc1)c1c(OC)cccc1
• 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: 18.2734 ± 0.0009 Å
• b: 15.5301 ± 0.0008 Å
• c: 20.3199 ± 0.0011 Å
• α: 90°
• β: 92.139 ± 0.003°
• γ: 90°
• Cell volume: 5762.5 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No