Information card for entry 7228498

Structure parameters

• Common name: cucurbit[6]uril/Gly-Trp exclusion complex
• Formula: C49 H51 N27 O27.5
• Calculated formula: C49 H51 N27 O27.473
• 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: 12.6736 ± 0.0002 Å
• b: 15.6598 ± 0.0002 Å
• c: 16.4846 ± 0.0003 Å
• α: 90°
• β: 108.761 ± 0.002°
• γ: 90°
• Cell volume: 3097.81 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0668
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No