Information card for entry 7107470

Structure parameters

• Formula: C76 H120 Br4 N18 O10
• Calculated formula: C76 H120 Br4 N18 O10
• SMILES: c1(ccc(cc1)NC(=O)Nc1ccccc1NC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1c(NC(=O)Nc2c(cccc2)NC(=O)Nc2ccc(cc2)N(=O)=O)cccc1)N(=O)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[Br-].[Br-].[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[Br-].[Br-]
• 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: 11.952 ± 0.003 Å
• b: 28.436 ± 0.008 Å
• c: 12.614 ± 0.004 Å
• α: 90°
• β: 92.341 ± 0.004°
• γ: 90°
• Cell volume: 4284 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No