Information card for entry 7110837

Structure parameters

• Common name: {(tetra-p-sulfonatocalix[4]arene)(18- crown-6)0.5[yttrium hexahydrate]1.333}tetrahydrate
• Formula: C34 H58.67 O32.33 S4 Y1.33
• Calculated formula: C34 H32 O32.3 S4 Y1.33
• Title of publication: Cooperative hydrogen bonding and yttrium(iii) complexation in the assembly of molecular capsules
• Authors of publication: Hardie, Michaele J.; Raston, Colin L.; Webb, Helen R.; Johnson, Julian A.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 10
• Pages of publication: 849
• a: 12.0226 ± 0.0002 Å
• b: 28.2424 ± 0.0007 Å
• c: 15.1695 ± 0.0004 Å
• α: 90°
• β: 97.512 ± 0.001°
• γ: 90°
• Cell volume: 5106.6 ± 0.2 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1547
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.2559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No