Information card for entry 7012807

Structure parameters

• Formula: C62 H81 Cl Cs2 N2 Na2 O49 S8
• Calculated formula: C62 H38 Cl Cs2 N2 Na2 O49 S8
• SMILES: S(=O)(=O)(c1cc2Cc3c(c(Cc4cc(S(=O)(=O)[O-])cc(Cc5c(O)c(cc(S(=O)(=O)[O-])c5)Cc(c1)c2O)c4O)cc(S(=O)(=O)[O-])c3)O)O.S(=O)(=O)(c1cc2Cc3c(O)c(cc(S(=O)(=O)[O-])c3)Cc3cc(S(=O)(=O)[O-])cc(Cc4cc(S(=O)(=O)O)cc(Cc(c2O)c1)c4O)c3O)O.O=C(O)[C@@H]([NH3+])CO.OC(=O)[C@@H]([NH3+])CO.[Cs+].[Cs+].O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.[Cl-]
• Title of publication: Confinement of (S)-serine in tetra-p-sulfonatocalix[4]arene bilayers
• Authors of publication: Nichols, Peter J.; Raston, Colin L.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 14
• Pages of publication: 2923
• a: 11.6093 ± 0.0001 Å
• b: 12.3864 ± 0.0001 Å
• c: 15.6609 ± 0.0002 Å
• α: 69.58°
• β: 73.75°
• γ: 89.843 ± 0.001°
• Cell volume: 2014.87 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No