Information card for entry 7214835

Structure parameters

• Common name: 4-aminopyridinium_5-acetylaminosalicylate
• Chemical name: 4-aminopyridinium_5-acetylaminosalicylate
• Formula: C14 H15 N3 O4
• Calculated formula: C14 H15 N3 O4
• SMILES: [O-]C(=O)c1c(O)ccc(NC(=O)C)c1.[nH+]1ccc(N)cc1
• Title of publication: Crystalline adducts of some substituted salicylic acids with 4-aminopyridine, including hydrates and solvates: contact and separated ionic complexes with diverse supramolecular synthons
• Authors of publication: Montis, Riccardo; Hursthouse, Michael B.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 7466
• a: 15.1705 ± 0.0007 Å
• b: 4.6669 ± 0.0002 Å
• c: 19.6506 ± 0.0008 Å
• α: 90°
• β: 104.734 ± 0.002°
• γ: 90°
• Cell volume: 1345.5 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0741
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No