Information card for entry 7011949

Structure parameters

• Common name: Ce(H2O)5(p-sulfonatocalix[4]arene + H+).8H2O
• Formula: C28 H47 Ce O29 S4
• Calculated formula: C28 H16 Ce O29 S4
• Title of publication: Supramolecular assemblies of p-sulfonatocalix[4]arene with aquated trivalent lanthanide ions
• Authors of publication: Atwood, Jerry L.; Barbour, Leonard J.; Dalgarno, Scott; Raston, Colin L.; Webb, Helen R.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 4351
• a: 11.8043 ± 0.0006 Å
• b: 11.8043 ± 0.0006 Å
• c: 14.2256 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1982.22 ± 0.17 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No