Information card for entry 7214836

Structure parameters

• Common name: 4-aminopyridium_5-aminosalicylate_pyridine
• Chemical name: 4-aminopyridium_5-aminosalicylate_pyridine
• Formula: C17 H18 N4 O3
• Calculated formula: C17 H18 N4 O3
• SMILES: O=C([O-])c1cc(N)ccc1O.[nH+]1ccc(cc1)N.n1ccccc1
• 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: 23.3169 ± 0.0011 Å
• b: 8.1015 ± 0.0004 Å
• c: 18.0588 ± 0.0008 Å
• α: 90°
• β: 110.986 ± 0.002°
• γ: 90°
• Cell volume: 3185.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1426
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No