Information card for entry 4085591

Structure parameters

• Chemical name: Bis(pentamethylcyclopentadienyl)-zirconium (IV) (Z)-1,2-diphenyl-3-(4-(trifluoromethyl)phenyl)prop-1-ene-1,3-bis(olate)
• Formula: C48 H51 F3 O2 Zr
• Calculated formula: C48 H51 F3 O2 Zr
• Title of publication: Synthesis and Reactivity of Dioxazirconacyclohexenes: Development of a Zirconium‒Oxo-Mediated Alkyne‒Aldehyde Coupling Reaction
• Authors of publication: Kortman, Gregory D.; Orr, Meghan J.; Hull, Kami L.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 6
• Pages of publication: 1013
• a: 10.052 ± 0.0009 Å
• b: 10.4234 ± 0.001 Å
• c: 20.1422 ± 0.0019 Å
• α: 78.945 ± 0.004°
• β: 87.194 ± 0.005°
• γ: 83.212 ± 0.005°
• Cell volume: 2056 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No