Information card for entry 4000449

Structure parameters

• Formula: C19 H16 F3 N O3 S
• Calculated formula: C19 H16 F3 N O3 S
• SMILES: FC(S(=O)(=O)[O-])(F)F.C[n+]1ccc(cc1)/C=C/c1ccc2c1ccccc2
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 12.7486 ± 0.0016 Å
• b: 11.4058 ± 0.0015 Å
• c: 13.7122 ± 0.0018 Å
• α: 90°
• β: 116.656 ± 0.013°
• γ: 90°
• Cell volume: 1781.9 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• 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: 0.1749
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No