Information card for entry 7051210

Structure parameters

• Formula: C91 H118 Cl6 O16 S8
• Calculated formula: C91 H104 Cl6 O16 S8
• Title of publication: Thiacalix[4]tube: synthesis, X-ray crystal structure and preliminary binding studies Electronic supplementary information (ESI) available: full experimental details, including synthesis and characterisation of 4 and 5, and the crystallographic study of 6. See http://www.rsc.org/suppdata/nj/b1/b106094p/
• Authors of publication: Matthews, Susan E.; Felix, Vitor; Drew, Michael G. B.; Beer, Paul D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 1355
• a: 20.72 ± 0.02 Å
• b: 19.67 ± 0.03 Å
• c: 12.796 ± 0.015 Å
• α: 90°
• β: 101.478 ± 0.01°
• γ: 90°
• Cell volume: 5111 ± 11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.2254
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.2868
• Weighted residual factors for all reflections included in the refinement: 0.3628
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No