Information card for entry 2219357

Structure parameters

• Chemical name: 2-Nitro-p-phenylene bis(toluenesulfonate)
• Formula: C20 H17 N O8 S2
• Calculated formula: C20 H17 N O8 S2
• SMILES: S(=O)(=O)(Oc1cc(N(=O)=O)c(OS(=O)(=O)c2ccc(cc2)C)cc1)c1ccc(cc1)C
• Title of publication: 2-Nitro-<i>p</i>-phenylene bis(toluenesulfonate)
• Authors of publication: Ji, Xiujie; Cheng, Bowen; Song, Jun; Liu, Chao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1816
• a: 7.926 ± 0.003 Å
• b: 8.244 ± 0.003 Å
• c: 8.709 ± 0.003 Å
• α: 98.323 ± 0.006°
• β: 96.18 ± 0.006°
• γ: 103.915 ± 0.006°
• Cell volume: 540.5 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes