Information card for entry 1519887

Structure parameters

• Chemical name: 3-Aminopyridinium trifluoroacetate
• Formula: C7 H7 F3 N2 O2
• Calculated formula: C7 H7 F3 N2 O2
• SMILES: c1c(ccc[nH+]1)N.C(=O)(C(F)(F)F)[O-]
• Title of publication: 3-Aminopyridiniumtrifluoroacetate
• 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: 698
• a: 8.2778 ± 0.0003 Å
• b: 7.0864 ± 0.0002 Å
• c: 14.7146 ± 0.0005 Å
• α: 90°
• β: 97.23 ± 0.002°
• γ: 90°
• Cell volume: 856.29 ± 0.05 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: 0.0479
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No