Information card for entry 7057928

Structure parameters

• Formula: C42 H52 Cl2 O12 S4
• Calculated formula: C42 H52 Cl2 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: 14.7527 ± 0.0005 Å
• b: 13.3087 ± 0.0004 Å
• c: 25.0148 ± 0.0008 Å
• α: 90°
• β: 105.063 ± 0.0009°
• γ: 90°
• Cell volume: 4742.6 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 5
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections: 0.1403
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9364
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No