Information card for entry 7218549

Structure parameters

• Formula: C40 H86 Cl Er N26 O39
• Calculated formula: C40 H44 Cl Er N26 O25
• SMILES: C12N3C4(C5(N1CN1C(=O)N6C7C1N1CN5C(=O)N4CN4C5(C8(N(C(N5C3)=[O][Er]([O]=2)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])CN2C(=O)N3C5C2N(CN8C4=O)C(=O)N5CN2C4N(C3)C(=O)N3CN5C(=O)N(C8C5N(C(=O)N8CN7C1=O)CN(C43)C2=O)C6)C)C)C)C.O=N(=O)[O-].[Cl-].N(=O)(=O)[O-].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: 35.37 ± 0.004 Å
• b: 14.161 ± 0.0017 Å
• c: 13.4086 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6716 ± 1.4 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: 0.072
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No