Information card for entry 2023112

Structure parameters

• Chemical name: <i>N</i>-Isopropylidene-<i>N</i>,2,4,6-tetramethylanilinium trifluoromethanesulfonate
• Formula: C14 H20 F3 N O3 S
• Calculated formula: C14 H20 F3 N O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[N+](c1c(cc(cc1C)C)C)(=C(C)C)C
• Title of publication: Synthesis and crystal structures of N,2,4,6-tetramethylanilinium trifluoromethanesulfonate and N-isopropylidene-N,2,4,6-tetramethylanilinium trifluoromethanesulfonate
• Authors of publication: Stewart, John W.; Irons, Elena M.; Osorio Abanto, Giovanna; Zeller, Matthias; Zaleski, Curtis M.; Predecki, Daniel P.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 5
• a: 6.858 ± 0.0004 Å
• b: 19.4619 ± 0.0012 Å
• c: 12.6131 ± 0.0007 Å
• α: 90°
• β: 102.024 ± 0.002°
• γ: 90°
• Cell volume: 1646.53 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No