Information card for entry 2210589

Structure parameters

• Chemical name: p-Phenylene bis(benzenesulfonate)
• Formula: C18 H14 O6 S2
• Calculated formula: C18 H14 O6 S2
• SMILES: O=S(=O)(c1ccccc1)Oc1ccc(cc1)OS(=O)(=O)c1ccccc1
• Title of publication: <i>p</i>-Phenylene bis(benzenesulfonate)
• Authors of publication: Li Wu; Fu-Xia Liang; Xiao-Ai Sun; Wen-Qin Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4288 - o4290
• a: 8.225 ± 0.002 Å
• b: 10.664 ± 0.003 Å
• c: 12.493 ± 0.003 Å
• α: 101.125 ± 0.004°
• β: 109.046 ± 0.004°
• γ: 110.346 ± 0.004°
• Cell volume: 911.3 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes