Information card for entry 2017557

Structure parameters

• Common name: Pyrimethaminium 3-hydroxypicolinate
• Chemical name: 2,4-diamino-(<i>p</i>-chlorophenyl)-6-ethylpyrimidinium 3-hydroxypicolinate'
• Formula: C18 H18 Cl N5 O3
• Calculated formula: C18 H18 Cl N5 O3
• SMILES: Clc1ccc(c2c(nc([nH+]c2CC)N)N)cc1.O=C([O-])c1ncccc1O
• Title of publication: Hydrogen-bonded supramolecular motifs in pyrimethaminium 4-methylbenzoate, pyrimethaminium 3-hydroxypicolinate and pyrimethaminium 2,4-dichlorobenzoate
• Authors of publication: Thanigaimani, Kaliyaperumal; Muthiah, Packianathan Thomas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o104 - o108
• a: 11.2563 ± 0.0003 Å
• b: 14.3968 ± 0.0004 Å
• c: 11.7902 ± 0.0003 Å
• α: 90°
• β: 103.625 ± 0.001°
• γ: 90°
• Cell volume: 1856.89 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0751
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes