Information card for entry 7248537

Structure parameters

• Chemical name: phenoxathiin derivative
• Formula: C25 H33.87 O4 S
• Calculated formula: C25 H33.87 O4 S
• Title of publication: Reactivity of phenoxathiin-based thiacalixarenes towards C-nucleophiles
• Authors of publication: Mamleev, Kamil; Čejka, Jan; Eigner, Václav; Krupička, Martin; Dvořáková, Hana; Lhoták, Pavel
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 13463 - 13473
• a: 10.1548 ± 0.0004 Å
• b: 13.1857 ± 0.0005 Å
• c: 17.8205 ± 0.0007 Å
• α: 90°
• β: 99.4068 ± 0.0013°
• γ: 90°
• Cell volume: 2354.05 ± 0.16 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0017
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No