Information card for entry 7228496

Structure parameters

• Common name: cucurbit[6]uril/Gly-Tyr exclusion complex
• Formula: C47 H50 N26 O29.5
• Calculated formula: C47 H50 N26 O29.659
• Title of publication: Exploring cucurbit[6]uril-peptide interactions in the solid state: crystal structure of cucurbit[6]uril complexes with glycyl-containing dipeptides
• Authors of publication: Danylyuk, Oksana
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 12.8204 ± 0.0014 Å
• b: 15.4423 ± 0.0009 Å
• c: 16.4045 ± 0.0011 Å
• α: 90°
• β: 103.346 ± 0.004°
• γ: 90°
• Cell volume: 3160 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1223
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.2098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No