Information card for entry 4337553

Structure parameters

• Formula: C48 H196 Cd2 Cl4 N32 O88
• Calculated formula: C48 H48 Cd2 Cl8 N32 O16
• SMILES: C1(=O)N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C4C7N(CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N(C5)C5C%16N(C(=O)N5CN6C1=O)CN1C%15C%14N(C1=O)CN1C%13C%12N(C1=O)CN1C%11C%10N(C1=O)CN1C9C8N(C1=O)CN7C3=O)C(=O)N4C2.Cl[Cd](Cl)([Cl-])[Cl-].Cl[Cd](Cl)([Cl-])[Cl-]
• Title of publication: Tetrachloridometallate dianion-induced cucurbit[8]uril supramolecular assemblies with large channels and their potential applications for extraction coating on solid-phase microextraction fibers.
• Authors of publication: Ji, Ning-Ning; Cheng, Xiao-Jie; Zhao, Yi; Liang, Li-Li; Ni, Xin-Long; Xiao, Xin; Zhu, Qian-Jiang; Xue, Sai-Feng; Dong, Nan; Tao, Zhu
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 21 - 23
• a: 17.591 ± 0.002 Å
• b: 30.659 ± 0.004 Å
• c: 23.036 ± 0.003 Å
• α: 90°
• β: 108.474 ± 0.002°
• γ: 90°
• Cell volume: 11784 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No