Information card for entry 7225407

Structure parameters

• Formula: C120 H126 La2 N76 O94
• Calculated formula: C120 H126 La2 N76 O94
• SMILES: C12N3CN4C5N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=[O][La]%14([O]=1)([O]=5)([O]=C1N5C%15C%16N%17C(=O)N%15CN%15C(=O)N%18CN%19C%20N%21C%22(C%19(C)N(C(=O)N%22CN%19C(=O)N%22CN%23C(=O)N%24CN%25C(=[O]%14)N(C%14(C%25(C)N(C(=O)N%14C%17)CN%14C%24C%23N(C%14=O)CN%14C%22C%19N(C%14=[O][La]%14%17([O]=C%19N%22CN%23C(N%24CN%25C(=O)N%26CN%27C(=O)N%28CN%29C(=O)N%30CN%31C(=[O]%17)N%17CN%19C%19(C%22(C)N%22C(=O)N%19CN%19C%17C%31N(CN%17C%30C%29N(CN%29C%28(C%27(C)N(CN%27C%26C%25N(CN%25C%24C%23N(C%22)C%25=O)C%27=O)C%29=O)C)C%17=O)C%19=O)C)=[O]%14)([O]=%20)([OH2])([OH2])([OH2])[OH2])C%21)C)CN1%16)CN1C%18C%15N(C1=O)C5)C)([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-].O=N(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.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: 15.4 ± 0.002 Å
• b: 17.15 ± 0.003 Å
• c: 35.343 ± 0.006 Å
• α: 90°
• β: 93.279 ± 0.002°
• γ: 90°
• Cell volume: 9319 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1514
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.247
• Weighted residual factors for all reflections included in the refinement: 0.2966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No