Information card for entry 7228497

Structure parameters

• Common name: cucurbit[6]uril/Gly-Gly exclusion complex
• Formula: C22 H26 Ca0.25 Cl0.5 N14 O18.38
• Calculated formula: C22 H26 Ca0.25 Cl0.5 N14 O18.3868
• 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: 31.3154 ± 0.0005 Å
• b: 31.3154 ± 0.0005 Å
• c: 14.3835 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14105.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2081
• Weighted residual factors for all reflections included in the refinement: 0.2234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No