Information card for entry 4077012

Structure parameters

• Formula: C20 H18 F10 N2 O2 Zr
• Calculated formula: C20 H18 F10 N2 O2 Zr
• SMILES: [Zr]123([O](CCN2c2c(F)c(F)c(F)c(F)c2F)CC[O]1CCN3c1c(F)c(F)c(F)c(F)c1F)(C)C
• Title of publication: Photolytic Zirconium Benzyl Bond Cleavage and Subsequent Aryl C−F Activation in Zirconium Complexes of Fluorinated Aryl Diamides
• Authors of publication: O'Connor, Paul E.; Berg, David J.; Barclay, Tosha
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 19
• Pages of publication: 3947
• a: 8.883 ± 0.0018 Å
• b: 10.415 ± 0.002 Å
• c: 13.156 ± 0.003 Å
• α: 83.147 ± 0.004°
• β: 74.269 ± 0.004°
• γ: 82.043 ± 0.004°
• Cell volume: 1156 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0607
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No