Information card for entry 7214134

Structure parameters

• Chemical name: pyridinium-4-carboxamide 2,4,6-trihydroxybenzoate
• Formula: C13 H12 N2 O6
• Calculated formula: C13 H12 N2 O6
• SMILES: O=C(c1cc[nH+]cc1)N.O=C(c1c(cc(cc1O)O)O)[O-]
• Title of publication: Proton transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid-base complexes.
• Authors of publication: Stevens, Joanna S.; Byard, Stephen J.; Seaton, Colin C.; Sadiq, Ghazala; Davey, Roger J.; Schroeder, Sven L. M.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1150 - 1160
• a: 12.8093 ± 0.0014 Å
• b: 13.1563 ± 0.0012 Å
• c: 7.4708 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1259 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No