Information card for entry 4507047

Structure parameters

• Chemical name: 2-amino-3-nitropyridinium 2,5-dihydroxybenzoate hemihydrate
• Formula: C12 H12 N3 O6.5
• Calculated formula: C12 H12 N3 O6.5
• SMILES: Nc1[nH+]cccc1N(=O)=O.c1(cc(O)ccc1O)C(=O)[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: 10.264 ± 0.0008 Å
• b: 11.5584 ± 0.0005 Å
• c: 11.5783 ± 0.0007 Å
• α: 87.209 ± 0.004°
• β: 74.251 ± 0.006°
• γ: 80.264 ± 0.005°
• Cell volume: 1302.99 ± 0.15 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: 0.0649
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No