Information card for entry 2202774

Structure parameters

• Common name: 2,4-dichlorophenyl p-toluenesulfonate
• Chemical name: 2,4-dichlorophenyl 4-toluenesulfonate
• Formula: C13 H10 Cl2 O3 S
• Calculated formula: C13 H10 Cl2 O3 S
• SMILES: S(=O)(=O)(Oc1c(Cl)cc(Cl)cc1)c1ccc(C)cc1
• Title of publication: 2,4-Dichlorophenyl 4-toluenesulfonate: supramolecular aggregation through C—H···O, C—H···Cl, C—H···π and π···π interactions
• Authors of publication: Nagarajan Vembu; Maruthai Nallu; Jered Garrison; Wiley J. Youngs
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o939 - o941
• a: 7.7314 ± 0.0011 Å
• b: 8.3724 ± 0.0011 Å
• c: 10.7055 ± 0.0015 Å
• α: 99.079 ± 0.002°
• β: 96.119 ± 0.002°
• γ: 103.134 ± 0.002°
• Cell volume: 659.04 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes