Information card for entry 4122972

Structure parameters

• Formula: C81 H75 Cs3 N36 O27
• Calculated formula: C81 H69 Cs3 N36 O27
• SMILES: C1(=O)N2CN3C4C5N(C3=O)CN3C(=O)N6C7C3N3CN5C(=O)N4CN4C2C2N1CN1C5N(C(=O)N8CN9C%10C%11N(CN%12C(=O)N(C6)C6N(CN7C3=O)C(=O)N(CN%11C9=O)C%126)C(=O)N%10CN(C58)C1=O)CN2C4=O.[O-]C(=O)c1ccc(cc1)c1cc(c2ccc(C(=O)[O-])cc2)cc(c2ccc(C(=O)[O-])cc2)c1.[Cs+].O.C1(=O)N2CN3C4C5N(C3=O)CN3C(=O)N6C7C3N3CN5C(=O)N4CN4C2C2N1CN1C5N(C(=O)N8CN9C%10C%11N(CN%12C(=O)N(C6)C6C%12N(C(=O)N6CN7C3=O)CN%11C9=O)C(=O)N%10CN(C58)C1=O)CN2C4=O.C1(=O)N2CN3C4C5N(C3=O)CN3C(=O)N6C7C3N3CN5C(=O)N4CN4C2C2N1CN1C5N(C(=O)N8CN9C%10C%11N(CN%12C(=O)N(C6)C6C%12N(C(=O)N6CN7C3=O)CN%11C9=O)C(=O)N%10CN(C58)C1=O)CN2C4=O.[Cs+].O.[Cs+].O.O=C([O-])c1ccc(cc1)c1cc(c2ccc(C(=O)[O-])cc2)cc(c2ccc(C(=O)[O-])cc2)c1.[Cs+].O.[Cs+].O.[Cs+].O
• Title of publication: Cucurbit[6]uril-Based Supramolecular Assemblies: Possible Application in Radioactive Cesium Cation Capture.
• Authors of publication: Chen, Kai; Kang, Yan-Shang; Zhao, Yue; Yang, Ji-Min; Lu, Yi; Sun, Wei-Yin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141119145920008
• a: 22.309 ± 0.005 Å
• b: 22.309 ± 0.005 Å
• c: 42.278 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 18222 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1909
• Residual factor for significantly intense reflections: 0.1267
• Weighted residual factors for significantly intense reflections: 0.2794
• Weighted residual factors for all reflections included in the refinement: 0.2962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No