Information card for entry 2204906

Structure parameters

• Common name: o-nitrophenyl o-toluenesulfonate
• Chemical name: 2-Nitrophenyl 4-toluenesulfonate
• Formula: C13 H11 N O5 S
• Calculated formula: C13 H11 N O5 S
• SMILES: S(=O)(=O)(Oc1ccccc1N(=O)=O)c1ccc(cc1)C
• Title of publication: 2-Nitrophenyl 4-toluenesulfonate: supramolecular aggregation through weak C—H···O, C—H···π and π‒π interactions
• Authors of publication: Vadivelu Manivannan; Nagarajan Vembu; Maruthai Nallu; Kandasamy Sivakumar; Fronczek R. Frank
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o118 - o120
• a: 7.953 ± 0.001 Å
• b: 20.468 ± 0.003 Å
• c: 7.945 ± 0.0009 Å
• α: 90°
• β: 99.516 ± 0.008°
• γ: 90°
• Cell volume: 1275.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes