Information card for entry 4104219

Structure parameters

• Common name: cucurbit[8]uril
• Formula: C348 H412.4 N198 O111.2
• Calculated formula: C348 H412.4 N198 O111.2
• Title of publication: Probing Cucurbituril Assemblies in Water with TEMPO-like Nitroxides: A Trinitroxide Supraradical with Spin-Spin Interactions
• Authors of publication: David Bardelang; Karol Banaszak; Hakim Karoui; Antal Rockenbauer; Mélanie Waite; Konstantin Udachin; John A. Ripmeester; Christopher I. Ratcliffe; Olivier Ouari; Paul Tordo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5402 - 5404
• a: 44.283 ± 0.009 Å
• b: 31.672 ± 0.006 Å
• c: 37.209 ± 0.007 Å
• α: 90°
• β: 105.33 ± 0.03°
• γ: 90°
• Cell volume: 50330 ± 18 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.128
• Residual factor for significantly intense reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.3196
• Weighted residual factors for all reflections included in the refinement: 0.3393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.361
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No