Information card for entry 4507048

Structure parameters

• Chemical name: 2-amino-3-hydroxypyridinium 2,5-dihydroxybenzoate
• Formula: C12 H12 N2 O5
• Calculated formula: C12 H12 N2 O5
• SMILES: Oc1ccc(O)cc1C(=O)[O-].c1ccc(c(N)[nH+]1)O
• 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: 18.901 ± 0.003 Å
• b: 12.9967 ± 0.0019 Å
• c: 4.9373 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1212.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No