Information card for entry 1573704

Structure parameters

• Formula: C21 H20 F3 N Zr
• Calculated formula: C21 H20 F3 N Zr
• SMILES: [Zr]123456789(F)([n]%10c(F)cc(F)cc%10C%10=C2CCCC%10)([cH]2[cH]9[cH]5[cH]3[cH]12)[cH]1[cH]6[cH]4[cH]8[cH]71
• Title of publication: Zirconium-mediated carbon-fluorine bond functionalisation through cyclohexyne "umpolung".
• Authors of publication: Bonfante, Sara; Tanner, Theo F. N.; Lorber, Christian; Lynam, Jason M.; Simonneau, Antoine; Slattery, John M.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 3552 - 3559
• a: 8.1766 ± 0.0001 Å
• b: 15.5546 ± 0.0002 Å
• c: 14.6671 ± 0.0002 Å
• α: 90°
• β: 99.429 ± 0.001°
• γ: 90°
• Cell volume: 1840.21 ± 0.04 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No