Information card for entry 2215579

Structure parameters

• Chemical name: 2-Methoxy-5-nitrobenzene-1,3-diyl bis(benzenesulfonate)
• Formula: C19 H15 N O9 S2
• Calculated formula: C19 H15 N O9 S2
• SMILES: S(=O)(=O)(Oc1c(OC)c(OS(=O)(=O)c2ccccc2)cc(c1)N(=O)=O)c1ccccc1
• Title of publication: 2-Methoxy-5-nitrobenzene-1,3-diyl bis(benzenesulfonate)
• Authors of publication: Xiao, Zhu-Ping; Fang, Rui-Qin; Li, Huan-Qiu; Zhu, Hai-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4050 - o4050
• a: 10.787 ± 0.002 Å
• b: 10.895 ± 0.002 Å
• c: 16.876 ± 0.003 Å
• α: 90°
• β: 93.91 ± 0.03°
• γ: 90°
• Cell volume: 1978.7 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes