Information card for entry 2223748

Structure parameters

• Chemical name: 3-Aminocarbonylpyridinium difluoroacetate
• Formula: C8 H8 F2 N2 O3
• Calculated formula: C8 H8 F2 N2 O3
• SMILES: O=C(N)c1c[nH+]ccc1.FC(F)C(=O)[O-]
• Title of publication: 3-Aminocarbonylpyridinium difluoroacetate at 123K
• Authors of publication: Bardin, Julie; Florence, Alastair J.; Arlin, Jean-Baptiste; Kennedy, Alan R.; Wong, Li Ven
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2896 - o2897
• a: 4.9888 ± 0.0002 Å
• b: 25.6147 ± 0.0012 Å
• c: 7.2006 ± 0.0004 Å
• α: 90°
• β: 105.912 ± 0.002°
• γ: 90°
• Cell volume: 884.88 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0348
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes