Information card for entry 7214841

Structure parameters

• Common name: 4-aminopyridium_5-iodosalicylate_pyridine
• Chemical name: 4-aminopyridium_5-iodosalicylate_pyridine
• Formula: C17 H16 I N3 O3
• Calculated formula: C17 H16 I N3 O3
• SMILES: c1(c(ccc(c1)I)O)C(=O)[O-].c1cc(cc[nH+]1)N.c1ccccn1
• 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: 18.657 ± 0.001 Å
• b: 8.6657 ± 0.0005 Å
• c: 10.9293 ± 0.0005 Å
• α: 90°
• β: 102.573 ± 0.004°
• γ: 90°
• Cell volume: 1724.63 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No