Information card for entry 4122970

Structure parameters

• Formula: C162 H174 N78 O54
• Calculated formula: C162 H162 N78 O54
• SMILES: C1(=O)N2C3N4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N(C4)C4N(C2)C(=O)N(C%144)CN2C%13C%12N(C2=O)CN2C%11C%10N(C2=O)CN2C9C8N(C2=O)CN2C(=O)N(C6C72)CN1C35.O=C([O-])c1ccc(cc1)c1cc(c2ccc(cc2)C(=O)[O-])cc(c2ccc(cc2)C(=O)[O-])c1.[NH4+].O.C1(=O)N2C3N4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N(C4)C4C%14N(C(=O)N4C2)CN2C%13C%12N(C2=O)CN2C%11C%10N(C2=O)CN2C9C8N(C2=O)CN2C(=O)N(C6C72)CN1C35.C1(=O)N2C3N4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N(C4)C4C%14N(C(=O)N4C2)CN2C%13C%12N(C2=O)CN2C%11C%10N(C2=O)CN2C9C8N(C2=O)CN2C(=O)N(C6C72)CN1C35.[NH4+].[NH4+].O.O.[O-]C(=O)c1ccc(cc1)c1cc(c2ccc(cc2)C(=O)[O-])cc(c2ccc(cc2)C(=O)[O-])c1.[NH4+].[NH4+].[NH4+].O.O.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: 22.379 ± 0.005 Å
• b: 22.379 ± 0.005 Å
• c: 42.132 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 18274 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1389
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No