Information card for entry 7225415

Structure parameters

• Common name: 2'
• Formula: C120 H132 Ce2 N76 O64
• Calculated formula: C120 H132 Ce2 N76 O64
• SMILES: C12N3CN4C5N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=[O][Ce]%14([O]=1)([O]=5)([O]=C1N5CN%15C(N%16CN%17C(=O)N%18CN%19C(=O)N%20C%21C%19N%19CN%22C%18C%17N(CN%17C%16(C)C%15(C)N(CN%15C(=O)N%16CN%18C(=O)N%23CN%24C%25N(CN%21C%19=[O][Ce]%19%21([O]=C%26N%27CN%28C(N%29CN%30C(=O)N%31CN%32C(=O)N%33CN%34C(=O)N%35CN%36C(=[O]%21)N%21CN%26C%26(C%27(C)N%27C(=O)N%26CN%26C%21C%36N(CN%21C%35C%34N(CN%34C%33(C%32(C)N(CN%32C%31C%30N(CN%30C%29C%28N(C%27)C%30=O)C%32=O)C%34=O)C)C%21=O)C%26=O)C)=[O]%19)([O]=%25)([OH2])([OH2])([OH2])[OH2])C%19(C)C%24(C)N(C(=O)N%19C%20)CN%19C%23C%18N(C%19=O)CN1C%16C5%15)C%17=O)C%22=O)=[O]%14)([OH2])([OH2])([OH2])[OH2])N1CN2C2(C3(C)N3C(=O)N2CN2C1C%13N(CN1C%12C%11N(CN5C%10(C9(N(C5=O)CN5C8C7N(CN7C6C4N(C3)C7=O)C5=O)C)C)C1=O)C2=O)C.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O
• Title of publication: Interaction of a symmetrical α,α′,δ,δ′-tetramethyl-cucurbit[6]uril with Ln3+: potential applications for isolation of lanthanides
• Authors of publication: Yang, Bo; Gao, Zhong-Zheng; Lu, Ji-Hong; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu; Prior, Timothy J.; Redshaw, Carl; Wei, Gang; Xiao, Xin
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 5028
• a: 15.375 ± 0.004 Å
• b: 17.143 ± 0.004 Å
• c: 35.259 ± 0.009 Å
• α: 90°
• β: 93.376 ± 0.003°
• γ: 90°
• Cell volume: 9277 ± 4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No