Information card for entry 7052029

Structure parameters

• Formula: C82 H153 Eu2 N2 Na2 O79.5 S10
• Calculated formula: C82 H64 Eu2 N2 Na O79.5 S10
• SMILES: O.n1(ccc(cc1)C)=O.[Eu]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.c1(cc2Cc3cc(S(=O)(=O)[O-])cc(Cc4cc(S(=O)(=O)[O-])cc(Cc5cc(S(=O)(=O)[O-])cc(Cc6cc(cc(Cc(c1)c2O)c6O)S(=O)(=O)[O-])c5O)c4O)c3O)S(=O)(=O)O[Na]([OH2])([OH2])([OH2])OS(=O)(=O)c1cc2c(c(c1)Cc1cc(S(=O)(=O)[O-])cc(Cc3cc(S(=O)(=O)[O-])cc(Cc4cc(S(=O)(=O)[O-])cc(Cc5cc(cc(C2)c5O)S(=O)(=O)[O-])c4O)c3O)c1O)O.O.O.O.O.O.O.O.O.O.O.O.O.n1(ccc(cc1)C)=O.[Eu]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Versatility of p-sulfonatocalix[5]arene in building up multicomponent bilayers
• Authors of publication: Dalgarno, Scott J.; Warren, John E.; Atwood, Jerry L.; Raston, Colin L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 12
• Pages of publication: 2100
• a: 19.1391 ± 0.0003 Å
• b: 21.8802 ± 0.0003 Å
• c: 29.514 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12359.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No