Information card for entry 7210819

Structure parameters

• Formula: C36 H72 Cl6 Dy2 N24 O30
• Calculated formula: C36 H36 Cl6 Dy2 N24 O24
• SMILES: C12N3C4C5N1CN1C(=[O][Dy]([O]=2)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])N2C6C1N1CN5C(=O)N4CN4C(=O)N5CN7C8N9CN%10C(N%11C%12C%10N(C(=O)N%12CN%10C(=O)N(C2)C2C%10N(C(=O)N2CN6C1=O)C%11)CN1C9C7N(C1=O)CN1C5C4N(C3)C1=O)=[O][Dy]([O]=8)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
• 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: 12.166 ± 0.004 Å
• b: 19.686 ± 0.006 Å
• c: 14.752 ± 0.005 Å
• α: 90°
• β: 112.805 ± 0.009°
• γ: 90°
• Cell volume: 3256.9 ± 1.8 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: 0.0295
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No