Information card for entry 7225418

Structure parameters

• Formula: C120 H132 N76 O56 Pr2
• Calculated formula: C120 H132 N76 O56 Pr2
• SMILES: C12N3C4(C)C5(C)N2CN2C6=[O][Pr]7([O]=1)([O]=C1N8C9C%10N%11C(=O)N9CN9C(=O)N%12CN%13C%14(N(C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N%19CN%20C%21(C)C(C)(N(C%11)C(=O)N%21CN%11C%19C%18N(C%11=O)CN%11C%17C%16N%16C%11=[O][Pr]%11%17([O]=C%18N%19CN%21C(=[O]%11)N%11CN%22C(=O)N%23CN%24C(=O)N%25CN%26C(=O)N%27CN%28C(=[O]%17)N%17CN%18C%18(C%19(C)N%19C(=O)N%18CN%18C%17C%28N(CN%17C%27C%26N(CN%26C%25(C%24(C)N(CN%24C%23C%22N(CN%22C%11C%21N(C%19)C%22=O)C%24=O)C%26=O)C)C%17=O)C%18=O)C)([O]=C%13N(C%14%15C)C%16)([OH2])([OH2])[OH2])N(CN1%10)C%20O7)CN1C(=O)N(C9C%121)C8)C)([OH2])([O]=C1N(C3)C3C7N1CN1C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN6C6C2N2CN5C(=O)N4CN3C(=O)N7CN3C1C8N(C3=O)CN1C9(C)C%10(C)N(C1=O)CN1C%11C%12N(C1=O)CN6C2=O)([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].O.N(=O)(=O)[O-].N(=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: 15.507 ± 0.008 Å
• b: 17.145 ± 0.009 Å
• c: 35.161 ± 0.019 Å
• α: 90°
• β: 93.37 ± 0.008°
• γ: 90°
• Cell volume: 9332 ± 9 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: 0.0966
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No