Information card for entry 7051953

Structure parameters

• Formula: C42.35 H46.35 Cl1.05 F6 O8 S6
• Calculated formula: C42.35 H46 Cl1.05 F6 O8 S6
• 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: 13.1289 ± 0.0015 Å
• b: 19.649 ± 0.003 Å
• c: 22.054 ± 0.003 Å
• α: 110.835 ± 0.002°
• β: 98.568 ± 0.002°
• γ: 104.848 ± 0.002°
• Cell volume: 4954.8 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.2452
• Weighted residual factors for all reflections included in the refinement: 0.255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No