Information card for entry 2230861

Structure parameters

• Chemical name: 3,5-Dicarboxypyridinium fluoride
• Formula: C7 H6 F N O4
• Calculated formula: C7 H6 F N O4
• SMILES: C(=O)(c1c[nH+]cc(c1)C(=O)O)O.[F-]
• Title of publication: 3,5-Dicarboxypyridinium fluoride
• Authors of publication: Ng, Seik Weng; Tong, Yi-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1663
• a: 11.3959 ± 0.0014 Å
• b: 11.4503 ± 0.0014 Å
• c: 6.1601 ± 0.0007 Å
• α: 90°
• β: 104.197 ± 0.002°
• γ: 90°
• Cell volume: 779.26 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes