Information card for entry 4507040

Structure parameters

• Chemical name: 4-methylpyridinium 2,5-dihydroxybenzoate
• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: [O-]C(=O)c1cc(O)ccc1O.c1c(cc[nH+]c1)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: 7.0778 ± 0.0004 Å
• b: 7.3457 ± 0.0005 Å
• c: 11.6711 ± 0.0007 Å
• α: 88.147 ± 0.005°
• β: 79.634 ± 0.006°
• γ: 81.894 ± 0.005°
• Cell volume: 590.91 ± 0.06 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: 0.0599
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No