Information card for entry 7158261

Structure parameters

• Formula: C48 H64 O12 S5
• Calculated formula: C48 H64 O12 S5
• Title of publication: Nucleophile-induced transformation of phenoxathiin-based thiacalixarenes.
• Authors of publication: Landovský, Tomáš; Babor, Martin; Čejka, Jan; Eigner, Václav; Dvořáková, Hana; Krupička, Martin; Lhoták, Pavel
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 37
• Pages of publication: 8075 - 8085
• a: 13.7779 ± 0.0004 Å
• b: 14.4703 ± 0.0004 Å
• c: 14.6125 ± 0.0004 Å
• α: 81.1803 ± 0.0012°
• β: 76.6391 ± 0.001°
• γ: 63.6398 ± 0.001°
• Cell volume: 2535.42 ± 0.13 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections: 0.1406
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9935
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No