Information card for entry 4507055

Structure parameters

• Chemical name: 4-carboxymethylpyridinium 2,5-dihydroxybenzoate
• Formula: C14 H13 N O6
• Calculated formula: C14 H13 N O6
• SMILES: C(=O)(OC)c1cc[nH+]cc1.c1(cc(ccc1O)O)C(=O)[O-]
• Title of publication: Salts and Co-Crystals of Gentisic Acid with Pyridine Derivatives: The Effect of Proton Transfer on the Crystal Packing (and Vice Versa)
• Authors of publication: Stilinović, Vladimir; Kaitner, Branko
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5763
• a: 7.0664 ± 0.0017 Å
• b: 8.934 ± 0.002 Å
• c: 11.824 ± 0.003 Å
• α: 100.568 ± 0.018°
• β: 100.956 ± 0.019°
• γ: 109.97 ± 0.02°
• Cell volume: 663.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.2274
• Weighted residual factors for all reflections included in the refinement: 0.2378
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No