Information card for entry 4507044

Structure parameters

• Chemical name: 2-amino-3-methylpyridinium 2,5-dihydroxybenzoate
• Formula: C13 H14 N2 O4
• Calculated formula: C13 H14 N2 O4
• SMILES: O=C([O-])c1cc(O)ccc1O.[nH+]1c(C)cccc1N
• 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: 9.5162 ± 0.0012 Å
• b: 23.3861 ± 0.0017 Å
• c: 23.3861 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5204.5 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b n a
• Hall space group symbol: -P 2ac 2b
• Residual factor for all reflections: 0.1881
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 0.68
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No