Information card for entry 2242356

Structure parameters

• Common name: Bis(2,6-diamino-4-chloropyrimidin-1-ium) naphthalene-1,5-disulfonate
• Chemical name: Bis(2,6-diamino-4-chloropyrimidin-1-ium) naphthalene-1,5-disulfonate
• Formula: C18 H18 Cl2 N8 O6 S2
• Calculated formula: C18 H18 Cl2 N8 O6 S2
• SMILES: Clc1nc([nH+]c(N)c1)N.Clc1nc([nH+]c(N)c1)N.S(=O)(=O)([O-])c1cccc2c1cccc2S(=O)(=O)[O-]
• 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: 9.1696 ± 0.0004 Å
• b: 13.0848 ± 0.0007 Å
• c: 9.9663 ± 0.0005 Å
• α: 90°
• β: 90.526 ± 0.005°
• γ: 90°
• Cell volume: 1195.73 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes