Information card for entry 2211771

Structure parameters

• Chemical name: p-Phenylene bis(4-methylbenzenesulfonate)
• Formula: C20 H18 O6 S2
• Calculated formula: C20 H18 O6 S2
• SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C
• Title of publication: <i>p</i>-Phenylene bis(4-methylbenzenesulfonate)
• Authors of publication: Xiao-Lin Zhang; Yong-Ping Yan; Wen-Hong Wu; Qun-Sheng Li; Lai-Tao Luo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o250 - o251
• a: 8.8736 ± 0.001 Å
• b: 12.3084 ± 0.0014 Å
• c: 9.3696 ± 0.001 Å
• α: 90°
• β: 103.89 ± 0.002°
• γ: 90°
• Cell volume: 993.42 ± 0.19 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes