Information card for entry 2206372

Structure parameters

• Common name: p-bromophenyl p-toluenesulfonate
• Chemical name: 4-bromophenyl 4-toluenesulfonate
• Formula: C13 H11 Br O3 S
• Calculated formula: C13 H11 Br O3 S
• SMILES: Brc1ccc(OS(=O)(=O)c2ccc(cc2)C)cc1
• Title of publication: 4-Bromophenyl 4-toluenesulfonate: supramolecular aggregation through weak C—H···O and C—H···π interactions
• Authors of publication: Vadivelu Manivannan; Nagarajan Vembu; Maruthai Nallu; Kandasamy Sivakumar; Frank R. Fronczek
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2736 - o2738
• a: 5.9422 ± 0.0002 Å
• b: 28.3304 ± 0.001 Å
• c: 7.9071 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1331.12 ± 0.08 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes