Information card for entry 7214832

Structure parameters

• Common name: 4-aminopyridium_5-bromosalicylate_monohydrate
• Chemical name: 4-aminopyridium_5-bromosalicylate_monohydrate
• Formula: C12 H13 Br N2 O4
• Calculated formula: C12 H13 Br N2 O4
• SMILES: c1(c(ccc(c1)Br)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: 17.1666 ± 0.0005 Å
• b: 3.8501 ± 0.0001 Å
• c: 19.561 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1292.85 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No