Information card for entry 2021076

Structure parameters

• Common name: Bis(pyrimethaminium) naphthalene-1,5-disulfonate
• Chemical name: Bis[2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium] naphthalene-1,5-disulfonate
• Formula: C34 H34 Cl2 N8 O6 S2
• Calculated formula: C34 H34 Cl2 N8 O6 S2
• 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: 10.7421 ± 0.0003 Å
• b: 11.7053 ± 0.0004 Å
• c: 24.5947 ± 0.0008 Å
• α: 85.45 ± 0.003°
• β: 87.699 ± 0.003°
• γ: 63.459 ± 0.003°
• Cell volume: 2757.86 ± 0.17 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: 0.0704
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes