Information card for entry 7150756

Structure parameters

• Formula: C31 H24 O5 S5
• Calculated formula: C31 H24 O5 S5
• SMILES: c12ccc(cc1)Sc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Sc1ccc(cc1)Sc1ccc(cc1)S2(=O)=O.CO
• 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: 18.8662 ± 0.0012 Å
• b: 12.4037 ± 0.0008 Å
• c: 11.9873 ± 0.0008 Å
• α: 90°
• β: 97.805 ± 0.001°
• γ: 90°
• Cell volume: 2779.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0725
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No