Information card for entry 7054211

Structure parameters

• Common name: para-sulfonatocalix(8)arene / 1,2-cis-cyclohexanediammonium cation
• Formula: C80 H104 N8 O40 S8
• Calculated formula: C80 H104 N8 O40 S8
• SMILES: c1(cc2c(c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[NH3+][C@@H]1[C@H]([NH3+])CCCC1.[C@H]1([C@@H](CCCC1)[NH3+])[NH3+].O.O.O.O.[NH3+][C@H]1[C@@H]([NH3+])CCCC1.[NH3+][C@H]1[C@@H]([NH3+])CCCC1.O.O.O.O
• 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: 12.5225 ± 0.0001 Å
• b: 25.6792 ± 0.0003 Å
• c: 14.5478 ± 0.0002 Å
• α: 90 ± 0.001°
• β: 102.421 ± 0.001°
• γ: 90 ± 0.001°
• Cell volume: 4568.61 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.2641
• Residual factor for significantly intense reflections: 0.235
• Weighted residual factors for significantly intense reflections: 0.6173
• Weighted residual factors for all reflections included in the refinement: 0.6225
• Goodness-of-fit parameter for all reflections included in the refinement: 2.689
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No