Information card for entry 7158259

Structure parameters

• Formula: C58 H78 N4 O20 S5
• Calculated formula: C58 H78 N4 O20 S5
• SMILES: S1(=O)(=O)c2c(OCC)c(S(=O)(=O)c3cc(cc(c3OCC)S(=O)(=O)Cc3cccc(c3)CS(=O)(=O)c3c4Sc5c(cc1c(c5Oc4cc(c3)C(C)(C)C)OCC)C(C)(C)C)C(C)(C)C)cc(c2)C(C)(C)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C
• 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: 15.2602 ± 0.001 Å
• b: 15.3461 ± 0.001 Å
• c: 15.8961 ± 0.001 Å
• α: 111.084 ± 0.002°
• β: 108.289 ± 0.002°
• γ: 93.047 ± 0.002°
• Cell volume: 3239.5 ± 0.4 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections: 0.1083
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No