Information card for entry 7225421

Structure parameters

• Formula: C120 H126 N78 Nd2 O94
• Calculated formula: C120 H126 N78 Nd2 O94
• SMILES: C12N3CN4C5N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=[O][Nd]%14([O]=1)([O]=5)([O]=C1N5CN%15C(=O)N%16CN%17C%18(C)C%19(C)N%20C%21N%18CN%18C%16C%15N(CN%15C5C5N1CN1C(N%16CN%22C%23C%24N(CN%25C(N(C%20)C%20C%25N(C(=O)N%20CN%19C%17=O)CN%24C%22=O)=[O][Nd]%17%19([O]=C%20N%22CN%24C(N%25CN%26C(=O)N%27CN%28C(=O)N%29CN%30C(=O)N%31CN%32C(=[O]%19)N%19CN%20C%20(C%22(C)N%22C(=O)N%20CN%20C%19C%32N(CN%19C%31C%30N(CN%30C%29(C%28(C)N(CN%28C%27C%26N(CN%26C%25C%24N(C%22)C%26=O)C%28=O)C%30=O)C)C%19=O)C%20=O)C)=[O]%17)([O]=%21)([OH2])([OH2])[OH2])C(=O)N%23CN%17C%16(C)C1(C)N(C%17=O)CN5C%15=O)=[O]%14)C%18=O)([OH2])([OH2])[OH2])N1CN2C2(C3(C)N3CN5C4C6N(C5=O)CN4C7C8N(C4=O)CN4C9(C)C%10(C)N(C4=O)CN4C%11C%12N(C4=O)CN4C%13C1N(C4=O)CN2C3=O)C.N(=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.N(=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
• 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: 15.408 ± 0.0017 Å
• b: 17.0805 ± 0.0019 Å
• c: 35.289 ± 0.004 Å
• α: 90°
• β: 92.852 ± 0.001°
• γ: 90°
• Cell volume: 9275.7 ± 1.8 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: 0.093
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.2276
• Weighted residual factors for all reflections included in the refinement: 0.2487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No