Information card for entry 2213683

Structure parameters

• Common name: Pyrimethamine tetrafluoroborate
• Chemical name: 2,4-diamino-5-(p-chlorophenyl)-6-ethylpyrimidinium tetrafluoridoborate
• Formula: C12 H14 B Cl F4 N4
• Calculated formula: C12 H14 B Cl F4 N4
• SMILES: Clc1ccc(c2c(nc([nH+]c2CC)N)N)cc1.[B](F)(F)(F)[F-]
• Title of publication: Hydrogen-bonding patterns in pyrimethamine tetrafluoroborate
• Authors of publication: Kasthuri Balasubramani; Packianathan Thomas Muthiah; Daniel E. Lynch
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2966 - o2966
• a: 8.3042 ± 0.0002 Å
• b: 13.2529 ± 0.0004 Å
• c: 13.7368 ± 0.0004 Å
• α: 90°
• β: 97.326 ± 0.002°
• γ: 90°
• Cell volume: 1499.46 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0657
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes