Information card for entry 2223956

Structure parameters

• Chemical name: 2,4-Dichlorophenyl 4-bromobenzenesulfonate
• Formula: C12 H7 Br Cl2 O3 S
• Calculated formula: C12 H7 Br Cl2 O3 S
• SMILES: Brc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2Cl)cc1
• Title of publication: 2,4-Dichlorophenyl 4-bromobenzenesulfonate
• Authors of publication: Vembu, Nagarajan; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2841
• a: 7.2955 ± 0.001 Å
• b: 8.3955 ± 0.0011 Å
• c: 11.1251 ± 0.0015 Å
• α: 95.737 ± 0.008°
• β: 98.645 ± 0.007°
• γ: 96.231 ± 0.008°
• Cell volume: 664.98 ± 0.16 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes