Information card for entry 4507050

Structure parameters

• Chemical name: 3-hydroxypyridinium 2,5-dihydroxybenzoate
• Formula: C12 H11 N O5
• Calculated formula: C12 H11 N O5
• SMILES: O=C([O-])c1cc(O)ccc1O.Oc1ccc[nH+]c1
• 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: 7.6544 ± 0.0005 Å
• b: 7.1686 ± 0.0006 Å
• c: 20.4981 ± 0.0016 Å
• α: 90°
• β: 95.404 ± 0.007°
• γ: 90°
• Cell volume: 1119.76 ± 0.15 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: 0.1053
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2316
• Weighted residual factors for all reflections included in the refinement: 0.2394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No