Information card for entry 7057929

Structure parameters

• Formula: C44 H56 O12 S4
• Calculated formula: C44 H56 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: 12.294 ± 0.0003 Å
• b: 31.977 ± 0.0008 Å
• c: 12.2132 ± 0.0003 Å
• α: 90°
• β: 103.374 ± 0.0008°
• γ: 90°
• Cell volume: 4671.1 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Ambient diffracton pressure: 101 kPa
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections: 0.1237
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0329
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No