Information card for entry 4117181

Structure parameters

• Common name: sodium ion complexed cucurbituril
• Formula: C40 H84 N24 Na4 O41 S2
• Calculated formula: C40 H68 N24 Na4 O41 S2
• Title of publication: Molecular Container Assembly Capable of Controlling Binding and Release of Its Guest Molecules: Reversible Encapsulation of Organic Molecules in Sodium Ion Complexed Cucurbituril
• Authors of publication: You-Moon Jeon; Jaheon Kim; Dongmok Whang; Kimoon Kim
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 9790 - 9791
• a: 12.592 ± 0.005 Å
• b: 14.268 ± 0.001 Å
• c: 19.428 ± 0.008 Å
• α: 90°
• β: 102.6 ± 0.02°
• γ: 90°
• Cell volume: 3406 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0852
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections: 0.1616
• Weighted residual factors for significantly intense reflections: 0.1515
• Goodness-of-fit parameter for all reflections: 1.132
• Goodness-of-fit parameter for significantly intense reflections: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No