Information card for entry 2242355

Structure parameters

• Common name: 2,6-Diamino-4-chloropyrimidin-1-ium 5-chlorosalicylate
• Chemical name: 2,6-Diamino-4-chloropyrimidin-1-ium 2-chloro-6-hydroxybenzoate
• Formula: C11 H10 Cl2 N4 O3
• Calculated formula: C11 H10 Cl2 N4 O3
• SMILES: Clc1nc([nH+]c(N)c1)N.Clc1ccc(O)c(C(=O)[O-])c1
• Title of publication: Supramolecular interactions in 2,6-diamino-4-chloropyrimidin-1-ium 5-chlorosalicylate and bis(2,6-diamino-4-chloropyrimidin-1-ium) naphthalene-1,5-disulfonate
• Authors of publication: Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 237 - 241
• a: 13.9203 ± 0.0014 Å
• b: 7.0285 ± 0.0006 Å
• c: 15.4294 ± 0.0014 Å
• α: 90°
• β: 114.544 ± 0.012°
• γ: 90°
• Cell volume: 1373.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes