Information card for entry 2220960

Structure parameters

• Chemical name: 5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetrakis[2-(2-\ chloroethoxy)ethoxy]-2,8,14,20-tetrasulfonylcalix[4]arene
• Formula: C56 H76 Cl4 O16 S4
• Calculated formula: C56 H76 Cl4 O16 S4
• SMILES: ClCCOCCOc1c2cc(cc1S(=O)(=O)c1cc(cc(c1OCC)S(=O)(=O)c1c(c(S(c3c(c(S2(=O)=O)cc(c3)C(C)(C)C)OCC)(=O)=O)cc(c1)C(C)(C)C)OCCOCCCl)C(C)(C)C)C(C)(C)C
• Title of publication: 5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetrakis[2-(2-chloroethoxy)ethoxy]-2,8,14,20-tetrasulfonylcalix[4]arene
• Authors of publication: Hu, Ling; Liu, Yang; Ma, Jiang-Ping; Guo, Dian-Shun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o385 - o386
• a: 22.496 ± 0.002 Å
• b: 16.0372 ± 0.0015 Å
• c: 19.8646 ± 0.0019 Å
• α: 90°
• β: 120.355 ± 0.001°
• γ: 90°
• Cell volume: 6184.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes