Information card for entry 2211175

Structure parameters

• Chemical name: 1,4-Phenylenediaminium bis(toluene-4-sulfonate)
• Formula: C20 H24 N2 O6 S2
• Calculated formula: C20 H24 N2 O6 S2
• SMILES: S(=O)(=O)([O-])c1ccc(C)cc1.S(=O)(=O)([O-])c1ccc(C)cc1.[NH3+]c1ccc([NH3+])cc1
• Title of publication: 1,4-Phenylenediaminium bis(toluene-4-sulfonate)
• Authors of publication: Kui-Wu Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5136 - o5137
• a: 15.6885 ± 0.0006 Å
• b: 7.0857 ± 0.0002 Å
• c: 18.327 ± 0.0006 Å
• α: 90°
• β: 96.8 ± 0.001°
• γ: 90°
• Cell volume: 2022.97 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes