Information card for entry 7214838

Structure parameters

• Common name: 4-aminopyridinium_5-chlorosalicylate_hydrate
• Chemical name: 4-aminopyridinium_5-chlorosalicylate_hydrate
• Formula: C12 H13 Cl N2 O4
• Calculated formula: C12 H13 Cl N2 O4
• SMILES: [O-]C(=O)c1c(O)ccc(c1)Cl.[nH+]1ccc(N)cc1.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: 4.4573 ± 0.0005 Å
• b: 17.317 ± 0.002 Å
• c: 8.484 ± 0.0007 Å
• α: 90°
• β: 97.333 ± 0.007°
• γ: 90°
• Cell volume: 649.5 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No