Information card for entry 7057927

Structure parameters

• Formula: C50 H64 Cl3 O12 S4
• Calculated formula: C50 H64 Cl3 O12 S4
• Title of publication: Chemoselective oxidation of phenoxathiin-based thiacalix[4]arene and the stereoselective alkylation of products
• Authors of publication: Landovský, T.; Dvořáková, H.; Eigner, V.; Babor, M.; Krupička, M.; Kohout, M.; Lhoták, P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 20074
• a: 11.9033 ± 0.0013 Å
• b: 13.788 ± 0.0015 Å
• c: 17.6831 ± 0.0018 Å
• α: 89.772 ± 0.003°
• β: 81.452 ± 0.003°
• γ: 68.198 ± 0.003°
• Cell volume: 2660.5 ± 0.5 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections: 0.2211
• Weighted residual factors for significantly intense reflections: 0.2176
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9918
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No