Information card for entry 2213863

Structure parameters

• Chemical name: 4,4'-Sulfonyldibenzoic acid
• Formula: C14 H10 O6 S
• Calculated formula: C14 H10 O6 S
• SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)O
• Title of publication: 4,4'-Sulfonyldibenzoic acid
• Authors of publication: Lian, Fen-Yan; Yuan, Da-Qiang; Jiang, Fei-Long; Hong, Mao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2870 - o2870
• a: 5.0019 ± 0.0004 Å
• b: 23.3653 ± 0.0017 Å
• c: 5.7871 ± 0.0005 Å
• α: 90°
• β: 110.151 ± 0.003°
• γ: 90°
• Cell volume: 634.94 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes