Information card for entry 2205254

Structure parameters

• Common name: Phenyl p-toluenesulfonate
• Chemical name: Phenyl 4-toluenesulfonate
• Formula: C13 H12 O3 S
• Calculated formula: C13 H12 O3 S
• SMILES: S(=O)(=O)(Oc1ccccc1)c1ccc(cc1)C
• Title of publication: Phenyl 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; Anthony Linden
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o690 - o692
• a: 25.149 ± 0.004 Å
• b: 7.976 ± 0.005 Å
• c: 5.916 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1186.7 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes