Information card for entry 7011950

Structure parameters

• Common name: [(Ce(H2O)3.18-crown-6.p-sulfonatocalix[4]arene)Ce(H2O)6 (Ce(H2O)18-crown-6(psulfonatocalix[4]arene)2)]Ce(H2O)9(23.5H2O)
• Formula: C108 H191 Ce4 O102.5 S12
• Calculated formula: C108 H72 Ce4 O102.5 S12
• 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: 17.1712 ± 0.0013 Å
• b: 34.722 ± 0.003 Å
• c: 27.412 ± 0.002 Å
• α: 90°
• β: 99.21 ± 0.001°
• γ: 90°
• Cell volume: 16133 ± 2 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• 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: 0.1931
• Residual factor for significantly intense reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.2257
• Weighted residual factors for all reflections included in the refinement: 0.2843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No