Information card for entry 1502323

Structure parameters

• Formula: C42 H50 F6 O10 S6
• Calculated formula: C42 H50 F6 O10 S6
• SMILES: [S+]1(c2c(OCCC)c(Sc3c(OCCC)c([S+](c4c(OCCC)c(Sc5c(OCCC)c1ccc5)ccc4)CC)ccc3)ccc2)CC.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: S-alkylation of thiacalixarenes: a long-neglected possibility in the calixarene family.
• Authors of publication: Kundrat, Ondrej; Eigner, Vaclav; Dvorakova, Hana; Lhotak, Pavel
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 4032 - 4035
• a: 9.481 ± 0.0003 Å
• b: 12.997 ± 0.0004 Å
• c: 21.734 ± 0.0005 Å
• α: 97.541 ± 0.0017°
• β: 100.665 ± 0.0017°
• γ: 110.165 ± 0.0012°
• Cell volume: 2414.73 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1064
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections: 0.2798
• Weighted residual factors for significantly intense reflections: 0.2697
• Weighted residual factors for all reflections included in the refinement: 0.2798
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9736
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No