Information card for entry 2227863

Structure parameters

• Chemical name: 4'-Chlorobiphenyl-3-yl 2,2,2-trichloroethyl sulfate
• Formula: C14 H10 Cl4 O4 S
• Calculated formula: C14 H10 Cl4 O4 S
• SMILES: S(=O)(=O)(Oc1cc(c2ccc(Cl)cc2)ccc1)OCC(Cl)(Cl)Cl
• Title of publication: 4'-Chlorobiphenyl-3-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: 9
• Pages of publication: o2306
• a: 21.19 ± 0.0003 Å
• b: 5.8543 ± 0.0001 Å
• c: 26.6803 ± 0.0005 Å
• α: 90°
• β: 98.304 ± 0.001°
• γ: 90°
• Cell volume: 3275.06 ± 0.1 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes