Information card for entry 7057931

Structure parameters

• Formula: C63 H66.78 Cl6 O11.39 S4
• Calculated formula: C63 H66 Cl6 O11.392 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: 12.1853 ± 0.0005 Å
• b: 13.2193 ± 0.0005 Å
• c: 21.7629 ± 0.0009 Å
• α: 99.283 ± 0.0016°
• β: 96.0609 ± 0.0015°
• γ: 107.455 ± 0.0015°
• Cell volume: 3255.9 ± 0.2 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: 0.0602
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.133
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9765
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No