Information card for entry 7012806

Structure parameters

• Formula: C62 H87 N2 Na5 O53 S8
• Calculated formula: C62 H38 N2 Na5 O53 S8
• SMILES: S(=O)(=O)(c1cc2Cc3c(O)c(Cc4c(O)c(cc(S(=O)(=O)[O-])c4)Cc4c(O)c(Cc(c2O)c1)cc(S(=O)(=O)[O-])c4)cc(c3)S(=O)(=O)[O-])[O-].[Na+].O.O.S(=O)(=O)([O-])c1cc2c(O)c(Cc3c(O)c(Cc4c(O)c(Cc5c(O)c(C2)cc(S(=O)(=O)[O-])c5)cc(c4)S(=O)(=O)[O-])cc(S(=O)(=O)O)c3)c1.O.O.O.OC(=O)[C@H](CO)[NH3+].[NH3+][C@@H](CO)C(=O)O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].O.O
• 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: 11.7834 ± 0.0001 Å
• b: 12.3597 ± 0.0002 Å
• c: 15.4799 ± 0.0002 Å
• α: 83.076 ± 0.001°
• β: 67.84 ± 0.001°
• γ: 89.712 ± 0.001°
• Cell volume: 2070.72 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No