Information card for entry 4082065

Structure parameters

• Formula: C74 H76 Br2 Mg2 N2 O4
• Calculated formula: C74 H76 Br2 Mg2 N2 O4
• SMILES: [N]12=Cc3c(O[Mg]41([Br][Mg]15([N](=Cc6c(O1)c(cc(c6)C)C16CC7CC(C1)CC(C6)C7)c1c(cccc1)c1c([O]5C)cccc1)[Br]4)[O](c1c(c4c2cccc4)cccc1)C)c(cc(c3)C)C12CC3CC(CC(C1)C3)C2.c1ccccc1.c1ccccc1
• 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: 10.9596 ± 0.0004 Å
• b: 12.579 ± 0.0005 Å
• c: 12.9434 ± 0.0005 Å
• α: 74.929 ± 0.002°
• β: 65.828 ± 0.002°
• γ: 82.745 ± 0.002°
• Cell volume: 1571.54 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No