Information card for entry 7210820

Structure parameters

• Formula: C36 H74 Cl8 N24 O29 Zn2
• Calculated formula: C36 H36 Cl8 N24 O16 Zn2
• SMILES: C1(=O)N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10C%11C9N(C(=O)N%11CN9C(=O)N(C5)C5C9N(C(=O)N5CN6C1=O)C%10)CN1C8C7N(C1=O)CN1C4C3N(C1=O)C2.Cl[Zn](Cl)([Cl-])[Cl-].O.O.Cl[Zn](Cl)([Cl-])[Cl-].O.O
• Title of publication: Inorganic anion-aided coordination of lanthanide metal ions to cucurbituril and supramolecular self-assembly: potential applications in the separation of light lanthanides
• Authors of publication: Zhao, Yi; Liang, Li-Li; Chen, Kai; Zhang, Ting; Xiao, Xin; Zhang, Yun-Qian; Tao, Zhu; Xue, Sai-Feng; Zhu, Qian-Jiang
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 39
• Pages of publication: 7987
• a: 12.306 ± 0.0007 Å
• b: 20.5511 ± 0.0012 Å
• c: 13.7026 ± 0.0007 Å
• α: 90°
• β: 95.421 ± 0.002°
• γ: 90°
• Cell volume: 3449.9 ± 0.3 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: 0.0564
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No