Information card for entry 2205109

Structure parameters

• Common name: p-methylphenyl p-toluenesulfonate
• Chemical name: 4-methylphenyl 4-toluenesulfonate
• Formula: C14 H14 O3 S
• Calculated formula: C14 H14 O3 S
• SMILES: S(=O)(=O)(Oc1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: 4-Methylphenyl 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; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o242 - o244
• a: 27.612 ± 0.0002 Å
• b: 7.947 ± 0.0003 Å
• c: 5.977 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1311.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0744
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes