Information card for entry 2232386

Structure parameters

• Common name: ethylenediaminium 4,4'-sulfonyldibenzoate
• Chemical name: Ethane-1,2-diaminium 4,4'-sulfonyldibenzoate
• Formula: C16 H18 N2 O6 S
• Calculated formula: C16 H18 N2 O6 S
• SMILES: O=S(=O)(c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)[O-].C([NH3+])C[NH3+]
• Title of publication: Ethane-1,2-diaminium 4,4'-sulfonyldibenzoate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2966
• a: 15.286 ± 0.0008 Å
• b: 4.8436 ± 0.0002 Å
• c: 11.9803 ± 0.0006 Å
• α: 90°
• β: 111.812 ± 0.006°
• γ: 90°
• Cell volume: 823.51 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes