Information card for entry 1503546

Structure parameters

• Formula: C66 H100 Cl2 N12 O8
• Calculated formula: C66 H77 Cl2 N12 O8
• SMILES: [Cl-].[Cl-].O=N(=O)c1ccc(NC(=O)Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)Nc2ccccc2NC(=O)Nc2ccc(N(=O)=O)cc2)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 19.8924 ± 0.0018 Å
• b: 18.594 ± 0.0018 Å
• c: 18.4455 ± 0.0018 Å
• α: 90°
• β: 90.145 ± 0.002°
• γ: 90°
• Cell volume: 6822.6 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.2391
• Weighted residual factors for all reflections included in the refinement: 0.2592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No