Information card for entry 4507043

Structure parameters

• Chemical name: 2-aminopyridinium 2,5-dihydroxybenzoate
• Formula: C12 H12 N2 O4
• Calculated formula: C12 H12 N2 O4
• SMILES: O=C(c1c(O)ccc(O)c1)[O-].[nH+]1c(N)cccc1
• 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: 11.4053 ± 0.0005 Å
• b: 12.3693 ± 0.0007 Å
• c: 16.2184 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2288.02 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No