Information card for entry 2226953

Structure parameters

• Common name: Pyrimethaminium pyridine-3-sulfonate
• Chemical name: Pyrimethaminium pyridine-3-sulfonate
• Formula: C17 H18 Cl N5 O3 S
• Calculated formula: C17 H18 Cl N5 O3 S
• SMILES: Clc1ccc(c2c(nc([nH+]c2CC)N)N)cc1.S(=O)(=O)([O-])c1cnccc1
• Title of publication: Hydrogen-bonding patterns in pyrimethaminium pyridine-3-sulfonate
• Authors of publication: Nirmalram, Jeyaraman Selvaraj; Thomas Muthiah, Packianathan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2121 - o2122
• a: 10.4525 ± 0.0017 Å
• b: 12.2 ± 0.002 Å
• c: 16.539 ± 0.003 Å
• α: 81.13 ± 0.009°
• β: 83.58 ± 0.009°
• γ: 68.649 ± 0.008°
• Cell volume: 1937.3 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0792
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes