Information card for entry 4507038

Structure parameters

• Chemical name: 2-methylpyridinium 2,5-dihydroxybenzoate
• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: Oc1c(cc(O)cc1)C(=O)[O-].[nH+]1ccccc1C
• 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: 7.4525 ± 0.0009 Å
• b: 44.783 ± 0.004 Å
• c: 8.0945 ± 0.0012 Å
• α: 90°
• β: 113.673 ± 0.016°
• γ: 90°
• Cell volume: 2474.2 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1549
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No