Information card for entry 2210436

Structure parameters

• Chemical name: 2-{2-[2-(4-Nitrophenoxy)ethoxy]ethoxy}ethyl toluene-4-sulfonate
• Formula: C19 H23 N O8 S
• Calculated formula: C19 H23 N O8 S
• SMILES: c1(ccc(cc1)OCCOCCOCCOS(=O)(=O)c1ccc(cc1)C)N(=O)=O
• Title of publication: 2-{2-[2-(4-Nitrophenoxy)ethoxy]ethoxy}ethyl toluene-4-sulfonate
• Authors of publication: Guo, Dian-Shun; Zhang, Xin-Yan; Liu, Zhi-Peng; Ma, Jian-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3655 - o3656
• a: 11.515 ± 0.002 Å
• b: 11.765 ± 0.002 Å
• c: 14.883 ± 0.003 Å
• α: 90°
• β: 97.117 ± 0.003°
• γ: 90°
• Cell volume: 2000.7 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes