Information card for entry 7228495

Structure parameters

• Common name: cucurbit[6]uril/Gly-Phe exclusion complex
• Formula: C47 H50 N26 O30
• Calculated formula: C47 H50 N26 O30
• SMILES: O=C1N2CN3C(=O)N4C5C3N3CN6C(=O)N7CN8C(=O)N9CN%10C%11N(C(=O)N%12C%11N(C%10=O)CN%10C(=O)N%11CN%13C%14N(C(=O)N(C%14N(CN5C3=O)C%13=O)C4)CN3C(=O)N(C%10C%113)C%12)CN3C(=O)N(CN1C7C26)C8C93.C(=O)(N[C@H](C(=O)[O-])Cc1ccccc1)C[NH3+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• 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: 12.8276 ± 0.0003 Å
• b: 15.6361 ± 0.0004 Å
• c: 16.4483 ± 0.0004 Å
• α: 90°
• β: 105.384 ± 0.001°
• γ: 90°
• Cell volume: 3180.89 ± 0.14 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: 0.0936
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2047
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No