Information card for entry 2241954

Structure parameters

• Chemical name: Diethylammonium aniline-4-sulfonate anilinium-4-sulfonate
• Formula: C16 H25 N3 O6 S2
• Calculated formula: C16 H25 N3 O6 S2
• SMILES: [NH2+](CC)CC.S(=O)(=O)([O-])c1ccc([NH3+])cc1.S(=O)(=O)([O-])c1ccc(N)cc1
• Title of publication: Crystal structure of diethylammonium aniline-4-sulfonate anilinium-4-sulfonate
• Authors of publication: Toure, Assane; Diop, Libasse; Diop, Cheikh Abdoul Khadir; Oliver, Allen G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1830 - 1832
• a: 11.419 ± 0.003 Å
• b: 5.6731 ± 0.0016 Å
• c: 15.226 ± 0.004 Å
• α: 90°
• β: 95.53 ± 0.004°
• γ: 90°
• Cell volume: 981.8 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes