Information card for entry 7208933

Structure parameters

• Formula: C120 H218 N60 Nd4 O97
• Calculated formula: C120 H144 N60 Nd4 O76
• SMILES: N1(=[O][Nd]23(O1)([OH2])([OH2])([O]=C1N4C56C7(N1CN1C(N8C9%10C1(N1CN7C(=O)N5CN5C7%11C%12(CCCC7)N(CN7C(=O)N%13CN%14C(=O)N%15CN%16C(=[O]3)N(C8)C38C%16(CCCC3)N3C%16=[O][Nd]([O]=C1N9CN8%16)([O]=C1N8CN9C%16%17C%18(CCCC%16)N%16CN%19C(=O)N%20CN%21C%22=[O][Nd]%23%24([O]=C%25N%26C%27%28C%29(N%25CN%25C(N%30C%31%32C%25(N(CN%29C(=O)N%27CN1C1%25C8(CCCC1)N(CN%17C%16=O)C(=O)N%25C%26)C1=[O][Nd]([O]=C8N(CN%311)C1(N%22C%30)C%21(CCCC1)N8CN1C8%20C%19(CCCC8)N(C1=O)CN%18C9=O)([O]=C5N%12CN1C57C%13(CCCC5)N(CN5C7%14C%15(CCCC7)N(C3)C5=O)C1=O)([OH2])([OH2])([OH2])([OH2])[OH2])CCCC%32)O%23)CCCC%28)(ON(=[O]%24)=O)(ON(=O)=O)([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])([OH2])[OH2])C(=O)N%11C4)CCCC%10)O2)CCCC6)(ON(=O)=O)[OH2])=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-].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: 15.558 ± 0.002 Å
• b: 15.609 ± 0.002 Å
• c: 20.746 ± 0.002 Å
• α: 104.25 ± 0.004°
• β: 95.811 ± 0.004°
• γ: 119.308 ± 0.004°
• Cell volume: 4108.9 ± 0.9 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: 0.0997
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.2341
• Weighted residual factors for all reflections included in the refinement: 0.238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No