Information card for entry 4507037

Structure parameters

• Chemical name: pyridinium 2,5-dihydroxybenzoate
• Formula: C12 H11 N O4
• Calculated formula: C12 H11 N O4
• SMILES: Oc1cc(C(=O)[O-])c(O)cc1.[nH+]1ccccc1
• 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: 9.2192 ± 0.0011 Å
• b: 11.1014 ± 0.001 Å
• c: 11.684 ± 0.0014 Å
• α: 90°
• β: 110.795 ± 0.014°
• γ: 90°
• Cell volume: 1117.9 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0783
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No