Information card for entry 2202021

Structure parameters

• Common name: 2,4-dinitrophenyl p-toluenesulfonate
• Chemical name: 2,4-dinitrophenyl 4-toluenesulfonate
• Formula: C13 H10 N2 O7 S
• Calculated formula: C13 H10 N2 O7 S
• SMILES: S(=O)(=O)(Oc1c(N(=O)=O)cc(N(=O)=O)cc1)c1ccc(C)cc1
• Title of publication: 2,4-Dinitrophenyl 4-toluenesulfonate: molecular aggregation through weak C—H···O 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: 3
• Pages of publication: o378 - o380
• a: 13.3935 ± 0.0007 Å
• b: 13.4828 ± 0.0008 Å
• c: 15.2291 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2750.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes