Information card for entry 7051957

Structure parameters

• Formula: C41 H47 F3 O6 S5
• Calculated formula: C41 H47 F3 O6 S5
• SMILES: S1c2c(O)c(Sc3c(O)c(Sc4c(O)c(Sc5c(OS(=O)(=O)C(F)(F)F)c1cc(c5)C(C)(C)C)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C)cc(c2)C(C)(C)C
• Title of publication: Reactions of thiacalix[4]arene 1,3-bistriflate: formation of thiacalix[2]phenoxathiins—structural and complexation studies
• Authors of publication: Habashneh, Almeqdad; Jablonski, Chester R.; Collins, Julie; Georghiou, Paris E.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 1590
• a: 12.49 ± 0.003 Å
• b: 16.513 ± 0.002 Å
• c: 21.792 ± 0.004 Å
• α: 90°
• β: 104.682 ± 0.005°
• γ: 90°
• Cell volume: 4347.8 ± 1.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No