Information card for entry 2226576

Structure parameters

• Chemical name: 3',4'-Dichlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate
• Formula: C14 H9 Cl5 O4 S
• Calculated formula: C14 H9 Cl5 O4 S
• SMILES: Clc1ccc(cc1Cl)c1ccc(cc1)OS(=O)(=O)OCC(Cl)(Cl)Cl
• Title of publication: 3',4'-Dichlorobiphenyl-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: 7
• Pages of publication: o1615 - o1616
• a: 7.2491 ± 0.0001 Å
• b: 40.5988 ± 0.0007 Å
• c: 12.1145 ± 0.0002 Å
• α: 90°
• β: 106.155 ± 0.0007°
• γ: 90°
• Cell volume: 3424.57 ± 0.1 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1454
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes