Information card for entry 7218546

Structure parameters

• Formula: C40 H88 Cl N26 O40 Tb
• Calculated formula: C40 H44 Cl N26 O25 Tb
• SMILES: O=N(=O)[O-].[Cl-].N(=O)(=O)[O-].[OH2][Tb]1([OH2])([OH2])([O]=C2N3CN4C(=O)N5CN6C(=O)N7C8C6N6C(=O)N8CN8C9C%10N(C(=O)N9C7)CN7C(=O)N9C%11C7N(CN%10C8=O)C(=O)N%11CN7C8(N(C9)C(=[O]1)N1C8(C)N(C7=O)CN7C(C3(C)N(CN3C4C5N(C6)C3=O)C7=O)(C)N2C1)C)([OH2])([OH2])[OH2].O
• Title of publication: Coordination of Ln3+in ortho-tetramethyl-substituted cucurbituril supramolecular assemblies formed in the presence of cadmium nitrate: potential applications for isolation of heavier lanthanides
• Authors of publication: Zhou, Jia-Jia; Yu, Xin; Zhao, Ying-Chun; Xiao, Xin; Zhang, Yun-Qian; Xue, Sai-Feng; Tao, Zhu; Liu, Jing-Xin; Zhu, Qian-Jiang
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 46
• Pages of publication: 10674
• a: 35.381 ± 0.003 Å
• b: 14.2066 ± 0.0013 Å
• c: 13.4355 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6753.3 ± 1.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No