Information card for entry 7110535

Structure parameters

• Chemical name: [{lanthanum(18-crown-6)tris-hydrate}{(diprotonated-p- sulfonatocalix[4]arene)}][chloride][decahydrate]
• Formula: C40 H72 Cl La O35 S4
• Calculated formula: C40 H40 Cl La O35 S4
• Title of publication: Lanthanum(III) capture of 18-crown-6 in the cavity of p-sulfonatocalix[4]arene
• Authors of publication: Drljaca, Alexander; Hardie, Michaele J.; Raston, Colin L.; Webb, Helen R.; Johnson, Julian A.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 12
• Pages of publication: 1135
• a: 20.1096 ± 0.0003 Å
• b: 20.1096 ± 0.0003 Å
• c: 13.2079 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4625.63 ± 0.14 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 6
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.172
• 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: No
• Has Fobs: No