Information card for entry 2225945

Structure parameters

• Chemical name: Biphenyl-4-yl 2,2,2-trichloroethyl sulfate
• Formula: C14 H11 Cl3 O4 S
• Calculated formula: C14 H11 Cl3 O4 S
• SMILES: S(=O)(=O)(Oc1ccc(cc1)c1ccccc1)OCC(Cl)(Cl)Cl
• Title of publication: Biphenyl-4-yl 2,2,2-trichloroethyl sulfate
• Authors of publication: Li, Xueshu; Parkin, Sean; Duffel, Michael W.; Robertson, Larry W.; Lehmler, Hans-Joachim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1073
• a: 7.5761 ± 0.0002 Å
• b: 5.8272 ± 0.0002 Å
• c: 35.2679 ± 0.0011 Å
• α: 90°
• β: 90.181 ± 0.002°
• γ: 90°
• Cell volume: 1556.98 ± 0.08 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1028
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes