Information card for entry 7012805

Structure parameters

• Formula: C62 H88 N2 Na2 O55 S8
• Calculated formula: C62 H38 N2 Na2 O55 S8
• SMILES: S1(=O)(O[Na]2(OS(=O)(=O)c3cc4c(O)c(c3)Cc3c(O)c(Cc5c(c(cc(S(=O)(=O)O[Na](OS(=O)(=O)c6cc7Cc8c(O)c(Cc9cc(S(=O)(=O)[O-])cc(Cc%10cc1cc(Cc(c6)c7O)c%10O)c9O)cc(S(=O)(=O)[O-])c8)([OH2])(OC(=O)[C@H](CO)N)(OC[C@@H](C(=O)O2)N)[OH2])c5)Cc1c(O)c(cc(S(=O)(=O)[O-])c1)C4)O)cc(S(=O)(=O)[O-])c3)([OH2])([OH2])[OH2])=O.O.O.O.O.O.O.O.O.O.O.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: 11.8958 ± 0.0001 Å
• b: 12.033 ± 0.0001 Å
• c: 15.7894 ± 0.0002 Å
• α: 99.42°
• β: 108.451 ± 0.001°
• γ: 90.123 ± 0.001°
• Cell volume: 2111.52 ± 0.04 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: 0.0862
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No