Information card for entry 7155643

Structure parameters

• Chemical name: 1-(2-(4-bromo-1H-pyrazol-1-yl)-1,1,2,2-tetrafluoroethyl)-4-phenyl-1H-1,2,3-triazole
• Formula: C13 H8 Br F4 N5
• Calculated formula: C13 H8 Br F4 N5
• SMILES: Brc1cn(nc1)C(F)(F)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: 18.6519 ± 0.0009 Å
• b: 5.6223 ± 0.0003 Å
• c: 27.0706 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2838.8 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for all reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0303
• Weighted residual factors for all reflections included in the refinement: 0.0303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No