Information card for entry 4337552

Structure parameters

• Formula: C48 H172 Cl8 N32 Ni2 O76
• Calculated formula: C48 H48 Cl8 N32 Ni2 O16
• SMILES: [Ni](Cl)(Cl)([Cl-])[Cl-].[Ni](Cl)(Cl)([Cl-])[Cl-].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
• 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: 17.659 ± 0.004 Å
• b: 21.661 ± 0.005 Å
• c: 30.507 ± 0.008 Å
• α: 90°
• β: 98.17 ± 0.004°
• γ: 90°
• Cell volume: 11551 ± 5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1187
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No