Information card for entry 4087668

Structure parameters

• Formula: C76.28 H79.28 B F20 N2 O3.28 P1.72 Zr
• Calculated formula: C76.28 H79.28 B F20 N2 O3.28 P1.72 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: 11.86 ± 0.0007 Å
• b: 38.051 ± 0.002 Å
• c: 17.0394 ± 0.001 Å
• α: 90°
• β: 105.328 ± 0.003°
• γ: 90°
• Cell volume: 7416.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0553
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No