Information card for entry 2230112

Structure parameters

• Chemical name: 4,4'-[4,4'-Sulfonylbis(<i>p</i>-phenyleneoxy)]dibutanoic acid
• Formula: C20 H22 O8 S
• Calculated formula: C20 H22 O8 S
• SMILES: OC(=O)CCCOc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OCCCC(=O)O
• Title of publication: 4,4'-[4,4'-Sulfonylbis(<i>p</i>-phenyleneoxy)]dibutanoic acid
• Authors of publication: Fu, Chun-Yan; Liu, Yong-Hui; Zhou, Zhong-Liu; Tang, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1048
• a: 30.945 ± 0.007 Å
• b: 8.0964 ± 0.0018 Å
• c: 16.032 ± 0.003 Å
• α: 90°
• β: 94.711 ± 0.005°
• γ: 90°
• Cell volume: 4003.1 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0771
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes