Information card for entry 7107469

Structure parameters

• Formula: C82 H124 Cl8 N16 O11
• Calculated formula: C82 H124 Cl8 N16 O11
• SMILES: [Cl-].[Cl-].ClC(Cl)Cl.ClC(Cl)Cl.O=N(=O)c1ccc(NC(=O)Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)NCCNC(=O)Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)Nc2ccc(N(=O)=O)cc2)cc1.O(CC)CC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Ion-pair induced self-assembly of molecular barrels with encapsulated tetraalkylammonium cations based on a bis-trisurea stave
• Authors of publication: Shaoguang Li; Wei Meiying; Xiaojuan Huang; Xiao-Juan Yang; Biao Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3097
• a: 12.995 ± 0.002 Å
• b: 18.961 ± 0.003 Å
• c: 21.692 ± 0.004 Å
• α: 101.726 ± 0.003°
• β: 106.372 ± 0.003°
• γ: 102.616 ± 0.003°
• Cell volume: 4800 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1886
• Residual factor for significantly intense reflections: 0.1027
• Weighted residual factors for significantly intense reflections: 0.2543
• Weighted residual factors for all reflections included in the refinement: 0.3036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No