Information card for entry 2021073

Structure parameters

• Common name: Pyrimethaminium 2,5-dichlorothiophene-3-carboxylate
• Chemical name: 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2,5-dichlorothiophene-3-carboxylate
• Formula: C17 H15 Cl3 N4 O2 S
• Calculated formula: C17 H15 Cl3 N4 O2 S
• SMILES: Clc1ccc(c2c(nc([nH+]c2CC)N)N)cc1.s1c(Cl)c(cc1Cl)C(=O)[O-]
• Title of publication: Supramolecular hydrogen-bonding patterns in salts of the antifolate drugs trimethoprim and pyrimethamine
• Authors of publication: Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• a: 9.3415 ± 0.0005 Å
• b: 10.2751 ± 0.0006 Å
• c: 11.373 ± 0.0008 Å
• α: 63.919 ± 0.007°
• β: 85.243 ± 0.005°
• γ: 83.689 ± 0.005°
• Cell volume: 973.8 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes