Information card for entry 7155642

Structure parameters

• Chemical name: 1-(1,1,2,2-tetrafluoroethyl)-4-p-tolyl-1H-1,2,3-triazole
• Formula: C11 H9 F4 N3
• Calculated formula: C11 H9 F4 N3
• SMILES: FC(F)(n1nnc(c1)c1ccc(cc1)C)C(F)F
• Title of publication: Synthesis of tetrafluoroethylene- and tetrafluoroethyl-containing azides and their 1,3-dipolar cycloaddition as synthetic application
• Authors of publication: Voltrová, Svatava; Muselli, Mickaël; Filgas, Josef; Matoušek, Václav; Klepetářová, Blanka; Beier, Petr
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 7.1098 ± 0.001 Å
• b: 5.6455 ± 0.0008 Å
• c: 14.581 ± 0.002 Å
• α: 90°
• β: 90.522 ± 0.007°
• γ: 90°
• Cell volume: 585.23 ± 0.14 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for all reflections: 0.1027
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0405
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No