Information card for entry 7218548

Structure parameters

• Formula: C40 H88 Cl Ho N26 O40
• Calculated formula: C40 H44 Cl Ho N26 O25
• SMILES: C1(=O)N2CN3C(=O)N4C5C3N3C(=O)N5CN5C6C7N(C(=O)N6C4)CN4C6=[O][Ho]([O]=C8N9C%10(C%11(C)N8CN6C6(C4(C)N(CN7C5=O)C(=O)N6CN%11C(=O)N%10CN4C5C6N(CN1C1C2N(C(=O)N1CN6C4=O)C3)C(=O)N5C9)C)C)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].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: 35.361 ± 0.005 Å
• b: 14.168 ± 0.002 Å
• c: 13.4332 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6730 ± 1.6 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: 0.0794
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No