Information card for entry 4316646

Structure parameters

• Formula: C40 H83 N28 O45 Y
• Calculated formula: C40 H73 N28 O45 Y
• Title of publication: Second-Sphere Tethering of Rare-Earth Ions to Cucurbit[6]uril by Iminodiacetic Acid Involving Carboxylic Group Encapsulation
• Authors of publication: Pierre Thuéry
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9078 - 9085
• a: 13.0605 ± 0.0004 Å
• b: 19.7505 ± 0.0006 Å
• c: 27.2866 ± 0.0009 Å
• α: 90°
• β: 93.489 ± 0.002°
• γ: 90°
• Cell volume: 7025.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0785
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No