Information card for entry 7155646

Structure parameters

• Chemical name: 1-(1,1,2,2-tetrafluoro-2-(phenylthio)ethyl)-4-(p-tolyl)-1H-1,2,3-triazole
• Formula: C17 H13 F4 N3 S
• Calculated formula: C17 H13 F4 N3 S
• SMILES: S(c1ccccc1)C(F)(F)C(F)(F)n1nnc(c1)c1ccc(C)cc1
• 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: 5.3006 ± 0.0006 Å
• b: 8.666 ± 0.001 Å
• c: 35.753 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1642.3 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9687
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No