Information card for entry 1547249

Structure parameters

• Common name: tetra(2-amino-4,6-dimethylpyrimidinium) bis(sulfosalicylate) dihydrate
• Chemical name: 'tetra(2-amino-4,6-dimethylpyrimidinium) bis(sulfosalicylate) dihydrate'
• Formula: C19 H25 N6 O7 S
• Calculated formula: C19 H25 N6 O7 S
• SMILES: S(=O)(=O)([O-])c1cc(c(O)cc1)C(=O)[O-].[nH+]1c(N)nc(C)cc1C.[nH+]1c(nc(cc1C)C)N.O
• Title of publication: R22(8) motifs in Aminopyrimidine sulfonate/carboxylate interactions: Crystal structures of pyrimethaminium benzenesulfonate monohydrate (2:2:1) and 2-amino-4,6-dimethylpyrimidinium sulfosalicylate dihydrate (4:2:2)
• Authors of publication: Kasthuri Balasubramani; Packianathan Thomas Muthiah; Daniel E Lynch
• Journal of publication: Chemistry Central Journal
• Year of publication: 2007
• Journal volume: 1
• Pages of publication: 28
• a: 9.2466 ± 0.0002 Å
• b: 14.0976 ± 0.0003 Å
• c: 17.6365 ± 0.0004 Å
• α: 94.028 ± 0.001°
• β: 101.193 ± 0.001°
• γ: 91.968 ± 0.001°
• Cell volume: 2247 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No