Information card for entry 2017558

Structure parameters

• Common name: Pyrimethaminium 2,4-dichlorobenzoate
• Chemical name: 2,4-diamino-(4-chlorophenyl)-6-ethylpyrimidinium 2,4-dichlorobenzoate
• Formula: C19 H17 Cl3 N4 O2
• Calculated formula: C19 H17 Cl3 N4 O2
• SMILES: Clc1ccc(c2c(nc([nH+]c2CC)N)N)cc1.Clc1c(ccc(Cl)c1)C(=O)[O-]
• 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: 14.3808 ± 0.0002 Å
• b: 12.6799 ± 0.0002 Å
• c: 22.4021 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4084.96 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes