Information card for entry 2202782

Structure parameters

• Common name: symm-tris(tosyloxy) benzene
• Chemical name: 1,3,5-tris(tosyloxy) benzene
• Formula: C27 H24 O9 S3
• Calculated formula: C27 H24 O9 S3
• SMILES: S(=O)(=O)(Oc1cc(OS(=O)(=O)c2ccc(cc2)C)cc(OS(=O)(=O)c2ccc(cc2)C)c1)c1ccc(cc1)C
• Title of publication: Benzene 1,3,5-tris(<i>p</i>-toluenesulfonate): supramolecular aggregation through extensive C—H···O, 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: o1019 - o1021
• a: 9.8953 ± 0.0014 Å
• b: 11.6682 ± 0.0017 Å
• c: 23.626 ± 0.003 Å
• α: 90°
• β: 99.719 ± 0.003°
• γ: 90°
• Cell volume: 2688.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes