Information card for entry 2240703

Structure parameters

• Chemical name: 2,4-Diamino-6-oxo-3,6-dihydropyrimidin-1-ium <i>p</i>-toluenesulfonate
• Formula: C11 H14 N4 O4 S
• Calculated formula: C11 H14 N4 O4 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.O=c1[nH]c([nH+]c(c1)N)N
• Title of publication: Crystal structure of 2,4-diamino-6-oxo-3,6-dihydropyrimidin-1-ium <i>p</i>-toluenesulfonate
• Authors of publication: Mamallan, Krishnasamy; Tagore, Sadasivam Sharmila; Gomathi, Sundaramoorthy; Sethuraman, Velusamy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 476 - 478
• a: 30.8628 ± 0.0007 Å
• b: 6.5559 ± 0.0002 Å
• c: 13.1565 ± 0.0003 Å
• α: 90°
• β: 96.428 ± 0.001°
• γ: 90°
• Cell volume: 2645.26 ± 0.12 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes