Information card for entry 4087667

Structure parameters

• Formula: C88.34 H106 B F20 N2 O5.5 Zr
• Calculated formula: C88.3315 H105.996 B F20 N2 O5.5 Zr
• Title of publication: Mechanistic Insights on the Controlled Switch from Oligomerization to Polymerization of 1-Hexene Catalyzed by an NHC-Zirconium Complex
• Authors of publication: Despagnet-Ayoub, Emmanuelle; Takase, Michael K.; Henling, Lawrence M.; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 4707
• a: 12.4145 ± 0.0009 Å
• b: 18.8131 ± 0.0012 Å
• c: 21.1906 ± 0.0015 Å
• α: 110.41 ± 0.002°
• β: 103.088 ± 0.003°
• γ: 103.45 ± 0.002°
• Cell volume: 4246.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No