Information card for entry 7155645

Structure parameters

• Chemical name: 4-phenyl-1-(1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl)-1H-1,2,3-triazole
• Formula: C17 H13 F4 N3 O2
• Calculated formula: C17 H13 F4 N3 O2
• SMILES: FC(F)(Oc1ccc(OC)cc1)C(F)(F)n1nnc(c1)c1ccccc1
• 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: 18.5871 ± 0.0012 Å
• b: 5.6567 ± 0.0004 Å
• c: 15.3181 ± 0.0011 Å
• α: 90°
• β: 95.884 ± 0.006°
• γ: 90°
• Cell volume: 1602.08 ± 0.19 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1449
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No