Information card for entry 2217889

Structure parameters

• Chemical name: 4-Aminopyridinium 4-aminobenzenesulfonate 4-ammoniobenzenesulfonate monohydrate
• Formula: C17 H22 N4 O7 S2
• Calculated formula: C17 H22 N4 O7 S2
• SMILES: S(=O)(=O)([O-])c1ccc(N)cc1.S(=O)(=O)([O-])c1ccc([NH3+])cc1.[nH+]1ccc(N)cc1.O
• Title of publication: 4-Aminopyridinium 4-aminobenzenesulfonate 4-ammoniobenzenesulfonate monohydrate
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Sinthiya, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o697 - o698
• a: 24.9902 ± 0.0002 Å
• b: 5.7475 ± 0.0001 Å
• c: 15.193 ± 0.0001 Å
• α: 90°
• β: 115.415 ± 0.001°
• γ: 90°
• Cell volume: 1971 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes