Information card for entry 2020766

Structure parameters

• Chemical name: 2,6-Diamino-4-chloropyrimidinium <i>p</i>-toluenesulfonate
• Formula: C11 H15 Cl N4 O4 S
• Calculated formula: C11 H15 Cl N4 O4 S
• Title of publication: Supramolecular interactions in carboxylate and sulfonate salts of 2,6-diamino-4-chloropyrimidinium
• Authors of publication: Mohana, Marimuthu; Thomas Muthiah, Packianathan; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 536 - 540
• a: 6.54 ± 0.0003 Å
• b: 7.2557 ± 0.0004 Å
• c: 15.7696 ± 0.0009 Å
• α: 81.617 ± 0.005°
• β: 89.511 ± 0.004°
• γ: 74.154 ± 0.005°
• Cell volume: 711.79 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0368
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes