Information card for entry 7214842

Structure parameters

• Common name: 4-aminopyridinium_5-methoxysalicylate_monohydrate
• Chemical name: 4-aminopyridinium_5-methoxysalicylate_monohydrate
• Formula: C13 H16 N2 O5
• Calculated formula: C13 H16 N2 O5
• SMILES: c1(c(ccc(c1)OC)O)C(=O)[O-].c1cc(cc[nH+]1)N.O
• 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: 21.8619 ± 0.0015 Å
• b: 15.0658 ± 0.0009 Å
• c: 3.9918 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1314.77 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No