Information card for entry 7208934

Structure parameters

• Formula: C120 H208 Ce4 N60 O92
• Calculated formula: C120 H144 Ce4 N60 O76
• SMILES: C12=[O][Ce]34([O]=C5N6CN2C27C8(N1CN1C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(N%15CN5C5%16C6(N6CN2C2N8CN8C%171C9(CCCC%17)N(CN1C9%10C%11(CCCC9)N(CN9C%10%12C%13(CCCC%10)N%10CN%11C%12%14C%15(CCCC%12)N(CN5C6=[O][Ce]([O]=2)([O]=C2N5CN6C%12%13C%14(N%15CN%17C%18N%19CN%20C%21=[O][Ce]%22([O]=%18)([O]=C%15N%13CN%13C(=O)N%15C%18(C5%13CCCC%18)N2CN2C5%13C%18(CCCC5)N(C(=O)N%13C%15)CN5C(=O)N%13C%15%23C5(CCCC%15)N(CN%18C2=O)C(=O)N%23CN2C5(C%20(N%15C2=[O][Ce]([O]=C2N(C%15)C%15%19C%17(N2CN%14C6=O)CCCC%15)([O]=C9%10)([OH2])([OH2])([OH2])([OH2])[OH2])CCCC5)N%21C%13)(ON(=O)=O)([O]=N(=O)O%22)([OH2])([OH2])[OH2])CCCC%12)([OH2])([OH2])([OH2])([OH2])[OH2])C%11=O)C1=O)C8=O)CCCC%16)O3)CCCC7)(ON(=O)=O)([OH2])(ON(=[O]4)=O)([OH2])[OH2].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: 15.5784 ± 0.0009 Å
• b: 15.6145 ± 0.0009 Å
• c: 20.8875 ± 0.0017 Å
• α: 104.115 ± 0.003°
• β: 95.999 ± 0.003°
• γ: 119.254 ± 0.002°
• Cell volume: 4146.1 ± 0.5 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: 0.0483
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No