Information card for entry 7208932

Structure parameters

• Formula: C60 H136 Cl2 Lu2 N28 O56
• Calculated formula: C60 H72 Cl2 Lu2 N28 O36
• SMILES: C12N3C45C6(N1CN1C(N7C89C1(N1CN6C(=O)N4CN4C(=O)N6CN%10C%11N%12CN%13C(N%14C%15%16C%13(N(C(=O)N%15CN%13C(=O)N(C7)C7%15C%13(CCCC7)N(C%14)C(=O)N%15CN8C1=O)CN1C7%12C%10(N(C1=O)CN1C86C4(CCCC8)N(C3)C1=O)CCCC7)CCCC%16)=[O][Lu]([O]=%11)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])CCCC9)=[O][Lu]([O]=2)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])CCCC5.O=N(=O)[O-].[Cl-].N(=O)(=O)[O-].O=N(=O)[O-].[Cl-].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: 17.7064 ± 0.0013 Å
• b: 26.467 ± 0.002 Å
• c: 21.98 ± 0.0016 Å
• α: 90°
• β: 111.594 ± 0.002°
• γ: 90°
• Cell volume: 9577.7 ± 1.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No