Information card for entry 7115301

Structure parameters

• Formula: C81 H114 Cl5 N7 O16
• Calculated formula: C81 H114 Cl5 N7 O16
• SMILES: [Cl-].ClCCl.ClCCl.O=C1Nc2ccc(OCCC(C)C)c(C(=O)Nc3c(OC)cc(OC)c(NC(=O)c4c(OCCC(C)C)cc(OCCC(C)C)c(C(=O)Nc5c(OC)cc(OC)c(NC(=O)c6c(OCCC(C)C)ccc(NC(=O)c7cc1cc(OCCC(C)C)c7)c6)c5)c4)c3)c2.O.[NH2+](CCCC)CCCC
• Title of publication: Convergent heteroditopic cyclo[6]aramides as macrocyclic ion-pair receptors for constructing [2]pseudorotaxanes
• Authors of publication: Jinchuan Hu; Long Chen; Jie Shen; Jian Luo; Pengchi Deng; Yi Ren; Huaqiang Zeng; Wen Feng; Lihua Yuan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8024
• a: 15.3283 ± 0.0004 Å
• b: 24.6571 ± 0.0004 Å
• c: 23.0091 ± 0.0005 Å
• α: 90°
• β: 107.044 ± 0.002°
• γ: 90°
• Cell volume: 8314.4 ± 0.3 ų
• Cell temperature: 143 ± 0.1 K
• Ambient diffraction temperature: 143 ± 0.1 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: 0.0905
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.1869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No