Information card for entry 4333851

Structure parameters

• Formula: C46 H92 N29 Nd O43
• Calculated formula: C46 H48 N29 Nd O26
• SMILES: CC(=O)[O-].CC(=O)[O-].N1(=[O][Nd]3([OH2])([OH2])([OH2])([OH2])([OH2])(O1)[O]=C1N2C4C5N1CN1C(N6C7C1N1CN5C(=O)N4CN4C5C8N(CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N(C6)C6C%15N(C(=O)N6CN7C1=O)CN1C%14C%13N(C1=O)CN1C%12C%11N(C1=O)CN1C%10C9N(C1=O)CN8C4=O)C(=O)N5C2)=[O]3)=O
• Title of publication: Construction of Cucurbit[7]uril Based Tubular Nanochannels Incorporating Associated [CdCl4]2- and Lanthanide Ions
• Authors of publication: Li-Li Liang; Xin-Long Ni; Yi Zhao; Kai Chen; Xin Xiao; Yun-Qian Zhang; Carl Redshaw; Qian-Jiang Zhu; Sai-Feng Xue; Zhu Tao
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1909 - 1915
• a: 26.8431 ± 0.0013 Å
• b: 16.8269 ± 0.0008 Å
• c: 33.796 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15265.2 ± 1.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No