Information card for entry 7155644

Structure parameters

• Chemical name: 5-iodo-4-phenyl-1-(1,1,2,2-tetrafluoro-2-(4-methoxyphenoxy)ethyl)-1H-1,2,3-triazole
• Formula: C17 H12 F4 I N3 O2
• Calculated formula: C17 H12 F4 I N3 O2
• SMILES: Ic1n(nnc1c1ccccc1)C(F)(F)C(F)(F)Oc1ccc(OC)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: 16.0915 ± 0.0014 Å
• b: 7.1728 ± 0.0006 Å
• c: 31.911 ± 0.003 Å
• α: 90°
• β: 104.303 ± 0.003°
• γ: 90°
• Cell volume: 3569 ± 0.5 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1225
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No