Information card for entry 4120855

Structure parameters

• Formula: C122 H144 Cl N31 Na O24.5
• Calculated formula: C122 H144 Cl N31 Na O24.5
• SMILES: [Na]1234567[O]=C(Nc8cc(NC(=O)COCCOCCOC)c(c9nnn(c%10c(/N=N/c%11ccccc%11)cccc%10)c9)cc8c8nnn(c8)c8cc(n9nnc(c9)c9c(NC(=O)C(C)(C)C)cc(NC(=O)C(C)(C)C)c(c9)c9nnn(c9)c9cc(n%10nnc(c%10)c%10c(NC(=[O]4)C[O]5CC[O]6CC[O]7C)cc(NC(=O)COCCOCCOC)c(c%10)c4nnn(c4)c4c(/N=N/c5ccccc5)cccc4)cc(c9)C(=O)N[C@H](C(=O)OC)CC(C)C)cc(c8)C(=O)N[C@H](C(=O)OC)CC(C)C)C[O]1CC[O]2CC[O]3C.[Cl-].CC#N.O
• Title of publication: Hydrophobic Collapse of Foldamer Capsules Drives Picomolar-Level Chloride Binding in Aqueous Acetonitrile Solutions
• Authors of publication: Yuran Hua; Yun Liu; Chun-Hsing Chen; Amar H. Flood
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14401 - 14412
• a: 21.2359 ± 0.0019 Å
• b: 21.2359 ± 0.0019 Å
• c: 27.653 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12470.5 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.1077
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for all reflections: 0.2478
• Weighted residual factors for significantly intense reflections: 0.2238
• Weighted residual factors for all reflections included in the refinement: 0.2467
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9579
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No