Information card for entry 2006755

Structure parameters

• Common name: pyridinium trifluoroacetate
• Formula: C7 H6 F3 N O2
• Calculated formula: C7 H6 F3 N O2
• SMILES: [nH+]1ccccc1.C(=O)(C(F)(F)F)[O-]
• Title of publication: Pyridinium Trifluoroacetate: Spoked Columns of Hydrogen-Bonded Cyclic Dimers
• Authors of publication: Palmore, G. Tayhas R.; McBride-Wieser, Mary T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1904 - 1907
• a: 14.493 ± 0.002 Å
• b: 14.493 ± 0.002 Å
• c: 10.191 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1853.8 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections: 0.126
• Weighted residual factors for significantly intense reflections: 0.0734
• Goodness-of-fit parameter for all reflections: 1.057
• Goodness-of-fit parameter for significantly intense reflections: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No