Information card for entry 4316653

Structure parameters

• Formula: C40 H83 N28 O45 Yb
• Calculated formula: C40 H73 N28 O45 Yb
• 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: 13.0513 ± 0.0003 Å
• b: 19.7393 ± 0.0006 Å
• c: 27.3082 ± 0.0007 Å
• α: 90°
• β: 93.47 ± 0.002°
• γ: 90°
• Cell volume: 7022.3 ± 0.3 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: 0.0527
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No