Information card for entry 7150758

Structure parameters

• Formula: C40 H30 Cl2 O4 S4
• Calculated formula: C39 H28 O4 S4
• SMILES: S1(=O)(=O)c2cc3C(c4cc(ccc4c3cc2)S(=O)(=O)c2ccc(cc2)Sc2ccc(cc2)c2ccc(cc2)Sc2ccc1cc2)(C)C
• Title of publication: Macrocyclic aromatic polysulfones and sulfide-sulfones: synthesis and structural characterisation of molecular pentagons and rectangles
• Authors of publication: Ben-Haida, Abderrazak; Colquhoun, Howard M.; Hodge, Philip; Raftery, James; White, Andrew J. P.; Williams, David J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 24
• Pages of publication: 5229 - 5235
• a: 10.0673 ± 0.001 Å
• b: 17.1131 ± 0.0016 Å
• c: 21.5403 ± 0.0016 Å
• α: 90°
• β: 96.428 ± 0.007°
• γ: 90°
• Cell volume: 3687.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0927
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No