Information card for entry 7150754

Structure parameters

• Formula: C45 H53.75 N3.75 O13.75 S5
• Calculated formula: C30 H20 O10 S5
• SMILES: c12ccc(cc1)S(=O)(=O)c1ccc(S(=O)(=O)c3ccc(S(=O)(=O)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: 11.0349 ± 0.0004 Å
• b: 20.653 ± 0.0005 Å
• c: 11.1727 ± 0.0005 Å
• α: 90°
• β: 110.111 ± 0.002°
• γ: 90°
• Cell volume: 2391.05 ± 0.15 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No