Information card for entry 7248539

Structure parameters

• Formula: C43 H54 O10 S3
• Calculated formula: C43 H54 O10 S3
• SMILES: c12S(=O)(=O)c3cc(cc(S(=O)(=O)c4cc(cc(S(=O)(=O)c5cc(cc(Oc1ccc(c2)C(C)(C)C)c5OC)C(C)(C)C)c4OC)C(C)(C)C)c3OC)C(C)(C)C
• 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: 11.7442 ± 0.0004 Å
• b: 14.1049 ± 0.0005 Å
• c: 15.542 ± 0.0006 Å
• α: 63.69 ± 0.0012°
• β: 70.5333 ± 0.0014°
• γ: 73.0289 ± 0.0013°
• Cell volume: 2144.02 ± 0.14 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Ambient diffracton pressure: 101 kPa
• 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: 0.059
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections: 0.1597
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9601
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No