Information card for entry 7054210

Structure parameters

• Common name: para-sulfonatocalix(8)arene / 1,4-hexanediammonium cation complex
• Formula: C69 H64 N6 O35 S8
• Calculated formula: C69 H64 N6 O35 S8
• Title of publication: Conformational extremes in the supramolecular assemblies of para-sulfonato-calix[8]arene
• Authors of publication: Perret, Florent; Bonnard, Vanessa; Danylyuk, Oksana; Suwinska, Kinga; Coleman, Anthony W.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 7
• Pages of publication: 987
• a: 24.3724 ± 0.0009 Å
• b: 22.2422 ± 0.0008 Å
• c: 23.34 ± 0.001 Å
• α: 90 ± 0.002°
• β: 119.279 ± 0.002°
• γ: 90 ± 0.003°
• Cell volume: 11036.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2058
• Residual factor for significantly intense reflections: 0.1892
• Weighted residual factors for significantly intense reflections: 0.4826
• Weighted residual factors for all reflections included in the refinement: 0.4992
• Goodness-of-fit parameter for all reflections included in the refinement: 2.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No