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Information card for entry 4120855
Preview
Coordinates | 4120855.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C122 H144 Cl N31 Na O24.5 |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/4120855.html
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Users of the data should acknowledge the original authors of the
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