Information card for entry 7150664

Structure parameters

• Common name: cucurbit[8]uril
• Formula: C66 H60.8 N32 O20.4
• Calculated formula: C66 H60.8 N32 O20.4
• Title of publication: Inclusion complexes of coumarin in cucurbiturils
• Authors of publication: Wang, Ruibing; Bardelang, David; Waite, Mélanie; Udachin, Konstantin A.; Leek, Donald M.; Yu, Kui; Ratcliffe, Christopher I.; Ripmeester, John A.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 2435 - 2439
• a: 28.3633 ± 0.0009 Å
• b: 28.3633 ± 0.0009 Å
• c: 21.8616 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17587.1 ± 1.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2292
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.507
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No