Information card for entry 7052030

Structure parameters

• Formula: C45 H60 Eu N Na0.5 O40 S5
• Calculated formula: C45 H33 Eu N2 O39.5 S5
• SMILES: c12cc(cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1c(c(cc(S(=O)(=O)[O-])c1)C2)O)S(=O)(=O)[O-].O.n1(ccc(cc1)c1ccn(cc1)=O)=O.[Eu]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O
• 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: 30.0333 ± 0.0004 Å
• b: 19.4301 ± 0.0003 Å
• c: 21.3461 ± 0.0007 Å
• α: 90°
• β: 92.94 ± 0.001°
• γ: 90°
• Cell volume: 12440.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1377
• Residual factor for significantly intense reflections: 0.1115
• Weighted residual factors for significantly intense reflections: 0.258
• Weighted residual factors for all reflections included in the refinement: 0.2776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No