Information card for entry 7150755

Structure parameters

• Formula: C39 H26 Cl8 O9 S4
• Calculated formula: C36 H24 O8 S4
• SMILES: c12ccc(cc1)c1ccc(S(=O)(=O)c3ccc(S(=O)(=O)c4ccc(cc4)c4ccc(S(=O)(=O)c5ccc(S2(=O)=O)cc5)cc4)cc3)cc1
• 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: 9.8261 ± 0.0019 Å
• b: 10.809 ± 0.002 Å
• c: 20.35 ± 0.004 Å
• α: 90°
• β: 93.555 ± 0.016°
• γ: 90°
• Cell volume: 2157.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No