Information card for entry 2202786

Structure parameters

• Common name: 2-naphthyl p-toluenesulfonate
• Chemical name: 2-naphthyl 4-toluenesulfonate
• Formula: C17 H14 O3 S
• Calculated formula: C17 H14 O3 S
• SMILES: S(=O)(=O)(Oc1cc2ccccc2cc1)c1ccc(C)cc1
• Title of publication: 2-Naphthyl 4-toluenesulfonate: supramolecular aggregation through C—H···O and C—H···π interactions
• Authors of publication: Nagarajan Vembu; Maruthai Nallu; Elinor C. Spencer; Judith A. K. Howard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o1033 - o1035
• a: 7.9315 ± 0.0006 Å
• b: 29.13 ± 0.002 Å
• c: 6.1111 ± 0.0005 Å
• α: 90°
• β: 92.383 ± 0.003°
• γ: 90°
• Cell volume: 1410.72 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes