Information card for entry 2220147

Structure parameters

• Chemical name: 4'-Chlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate
• Formula: C14 H10 Cl4 O4 S
• Calculated formula: C14 H10 Cl4 O4 S
• SMILES: S(=O)(=O)(Oc1ccc(cc1)c1ccc(Cl)cc1)OCC(Cl)(Cl)Cl
• Title of publication: 4'-Chlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate
• Authors of publication: Li, Xueshu; Parkin, Sean; Robertson, Larry W.; Lehmler, Hans-Joachim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2464
• a: 9.6305 ± 0.0019 Å
• b: 30.273 ± 0.006 Å
• c: 11.33 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3303.2 ± 1.1 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: 0.0744
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes