Information card for entry 2224849

Structure parameters

• Chemical name: 2-Nitro-<i>p</i>-phenylene dibenzenesulfonate
• Formula: C18 H13 N O8 S2
• Calculated formula: C18 H13 N O8 S2
• SMILES: S(=O)(=O)(Oc1ccc(OS(=O)(=O)c2ccccc2)cc1N(=O)=O)c1ccccc1
• Title of publication: 2-Nitro-<i>p</i>-phenylene dibenzenesulfonate
• Authors of publication: Yang, Zongwei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o482
• a: 11.669 ± 0.005 Å
• b: 10.554 ± 0.004 Å
• c: 15.343 ± 0.007 Å
• α: 90°
• β: 101.462 ± 0.007°
• γ: 90°
• Cell volume: 1851.9 ± 1.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes