Information card for entry 1552963

Structure parameters

• Formula: C18 H22 Br F5 N2
• Calculated formula: C18 H22 Br F5 N2
• SMILES: Fc1c(C[n+]2cn(cc2)CCCCCCCC)c(F)c(F)c(F)c1F.[Br-]
• Title of publication: Cycloaddition of CO2 and epoxides catalyzed by imidazolium bromides under mild conditions: influence of the cation on catalyst activity
• Authors of publication: Anthofer, Michael H.; Wilhelm, Michael E.; Cokoja, Mirza; Markovits, Iulius I. E.; Pöthig, Alexander; Mink, János; Herrmann, Wolfgang A.; Kühn, Fritz E.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1749
• a: 7.8536 ± 0.0003 Å
• b: 8.5571 ± 0.0003 Å
• c: 29.1438 ± 0.0009 Å
• α: 90°
• β: 90.415 ± 0.002°
• γ: 90°
• Cell volume: 1958.53 ± 0.12 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1433
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No