Information card for entry 1557208

Structure parameters

• Common name: o-Phenylenediammonium bis(p-toluenesulfonate)
• Chemical name: Benzene-1,2-diaminium bis(4-methylbenzene-1-sulfonate)
• Formula: C20 H24 N2 O6 S2
• Calculated formula: C20 H24 N2 O6 S2
• SMILES: [NH3+]c1c([NH3+])cccc1.S(=O)(=O)([O-])c1ccc(C)cc1.S(=O)(=O)([O-])c1ccc(C)cc1
• Title of publication: Benzene-1,2-diaminium bis(4-methylbenzene-1-sulfonate)
• Authors of publication: Narvekar, Kedar U.; Srinivasan, Bikshandarkoil R.
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 1
• Pages of publication: x200100
• a: 29.1537 ± 0.0009 Å
• b: 8.8739 ± 0.0003 Å
• c: 19.9919 ± 0.0006 Å
• α: 90°
• β: 123.621 ± 0.001°
• γ: 90°
• Cell volume: 4306.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes