Information card for entry 2237740

Structure parameters

• Chemical name: 3,4',5-Trichlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate
• Formula: C14 H8 Cl6 O4 S
• Calculated formula: C14 H8 Cl6 O4 S
• SMILES: S(=O)(=O)(Oc1c(Cl)cc(cc1Cl)c1ccc(Cl)cc1)OCC(Cl)(Cl)Cl
• Title of publication: 3,4',5-Trichlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate
• Authors of publication: Lehmler, Hans-Joachim; He, Xianran; Duffel, Michael W.; Parkin, Sean
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o620
• a: 13.993 ± 0.003 Å
• b: 9.189 ± 0.0018 Å
• c: 28.778 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3700.3 ± 1.3 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes