Information card for entry 1503547

Structure parameters

• Formula: C60 H80 Cl2 N14 O10
• Calculated formula: C60 H60 Cl2 N14 O10
• SMILES: [Cl-].[Cl-].O=N(=O)c1ccc(NC(=O)Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)Nc2ccc(N(=O)=O)cc2)cc1.O=C(C)C.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Chloride coordination by oligoureas: from mononuclear crescents to dinuclear foldamers.
• Authors of publication: Wu, Biao; Jia, Chuandong; Wang, Xiaolei; Li, Shaoguang; Huang, Xiaojuan; Yang, Xiao-Juan
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 684 - 687
• a: 21.418 ± 0.003 Å
• b: 13.542 ± 0.002 Å
• c: 23.871 ± 0.004 Å
• α: 90°
• β: 112.779 ± 0.002°
• γ: 90°
• Cell volume: 6383.6 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1243
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.2311
• Weighted residual factors for all reflections included in the refinement: 0.2732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No