Information card for entry 4507039

Structure parameters

• Chemical name: 3-methylpyridinium 2,5-dihydroxybenzoate
• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: c1(cc(ccc1O)O)C(=O)[O-].[nH+]1cc(ccc1)C
• 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: 7.1776 ± 0.0005 Å
• b: 12.0045 ± 0.0008 Å
• c: 14.1926 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1222.88 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No