Information card for entry 4507046

Structure parameters

• Chemical name: 2-amino-3-nitropyridinium 2,5-dihydroxybenzoate
• Formula: C12 H11 N3 O6
• Calculated formula: C12 H11 N3 O6
• SMILES: Oc1c(cc(O)cc1)C(=O)[O-].[nH+]1c(N)c(ccc1)N(=O)=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: 13.2565 ± 0.0012 Å
• b: 13.6709 ± 0.001 Å
• c: 13.9601 ± 0.0017 Å
• α: 90°
• β: 98.954 ± 0.01°
• γ: 90°
• Cell volume: 2499.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1707
• Residual factor for significantly intense reflections: 0.1456
• Weighted residual factors for significantly intense reflections: 0.4202
• Weighted residual factors for all reflections included in the refinement: 0.4273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No