Information card for entry 7208935

Structure parameters

• Formula: C120 H212 La4 N60 O94
• Calculated formula: C120 H144 La4 N60 O76
• SMILES: C12N3C45C6(N1CN1C7N8C9%10C1(N1CN6C6N4CN4C%11%12C%13(CCCC%11)N(CN%11C(=O)N%14CN%15C(=O)N%16CN%17C(N(C8)C8%18CCCCC%17%18N%17C(=O)N8CN9C1=[O][La]([O]=6)([OH2])([OH2])([OH2])([OH2])([OH2])[O]=C1N6CN8C9%18C%19(N%20CN%21C%22N%23CN%24C%25N%26C%27%28C%24(N%24C(N%27CN%27C%29%30C%31(CCCC%29)N(CN%29C(=O)N%32CN%33C(=O)N(CN%18C%20=[O][La]%18([O]=%25)([O]=%22)(ON(=O)=O)(ON(=[O]%18)=O)([OH2])([OH2])[OH2])C%186C%33(CCCC%18)N1CN1C6%32C%29(CCCC6)N(C1=O)CN%31C%27=O)C(=O)N%30C%26)=[O][La]([O]=C1N(C%24)C6%23C%21(N1CN%19C8=O)CCCC6)([O]=C1N(C%17)C6%16C%15(CCCC6)N1CN1C6%14C%11(CCCC6)N(CN%13C4=O)C1=O)([OH2])([OH2])([OH2])([OH2])[OH2])CCCC%28)CCCC9)=[O][La]1([O]=2)([O]=7)(ON(=O)=O)(ON(=[O]1)=O)([OH2])([OH2])[OH2])C(=O)N%12C3)CCCC%10)CCCC5.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Macrocycle-based metal ion complexation: a study of the lanthanide contraction effect towards hexacyclohexanocucurbit[6]uil
• Authors of publication: Qin, Xiao; Ni, Xin-Long; Hu, Jing-Xu; Chen, Kai; Zhang, Yun-Qian; Redshaw, Carl; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 738
• a: 15.5568 ± 0.0018 Å
• b: 15.6496 ± 0.0019 Å
• c: 21.03 ± 0.002 Å
• α: 104.42 ± 0.004°
• β: 95.91 ± 0.004°
• γ: 119.074 ± 0.004°
• Cell volume: 4179.3 ± 0.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No