Information card for entry 1519897

Structure parameters

• Chemical name: 4-ethylanilinium trifluoroacetate
• Formula: C10 H12 F3 N O2
• Calculated formula: C10 H12 F3 N O2
• SMILES: c1cc(ccc1CC)[NH3+].[O-]C(=O)C(F)(F)F
• Title of publication: 4-Ethylaniliniumtrifluoroacetate
• Authors of publication: Huth, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 697
• a: 13.3567 ± 0.0004 Å
• b: 7.6145 ± 0.0003 Å
• c: 11.0805 ± 0.0003 Å
• α: 90°
• β: 110.89 ± 0.002°
• γ: 90°
• Cell volume: 1052.86 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0686
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No