Information card for entry 7114958

Structure parameters

• Formula: C28 H16 O6 S4
• Calculated formula: C28 H16 O6 S4
• SMILES: S1c2c3OCC(=O)Oc4c1cccc4Sc1cccc4Sc5cccc(Sc3ccc2)c5OC(=O)COc14
• Title of publication: Unprecedented formation of lactone derivatives in thiacalix[4]arene series
• Authors of publication: Lhoták, Pavel; Dudič, Miroslav; Stibor, Ivan; Petříčková, Hana; Sýkora, Jan; Hodačová, Jana
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 8
• Pages of publication: 731
• a: 19.67 ± 0.008 Å
• b: 9.503 ± 0.002 Å
• c: 28.757 ± 0.003 Å
• α: 90°
• β: 103.223 ± 0.017°
• γ: 90°
• Cell volume: 5233 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0669
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No