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Information card for entry 4118240
Preview
| Coordinates | 4118240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4054-s12 |
|---|---|
| Formula | C88 H79 Cl3 N16 O13 |
| Calculated formula | C88 H79 Cl3 N16 O13 |
| SMILES | Clc1ccc([C@@H]2NC(=O)[C@@H]3N(C(=O)c4ccc(/C=N/NC(=O)[C@@H](NC(=O)[C@H]5N(C(=O)c6ccc(/C=N/NC(=O)[C@@H](NC(=O)[C@@H]7N(C(=O)c8ccc(/C=N/NC(=O)[C@@H](NC(=O)[C@@H]9N(C(=O)c%10ccc(/C=N/NC2=O)cc%10)CCC9)c2ccc(Cl)cc2)cc8)CCC7)c2ccc(Cl)cc2)cc6)C[C@H](O)C5)c2c5ccccc5ccc2)cc4)CCC3)cc1 |
| Title of publication | Self-Assembled Multi-Component Catenanes: Structural Insights into an Adaptable Class of Molecular Receptors and [2]-Catenanes |
| Authors of publication | Mee-Kyung Chung; Peter S. White; Stephen J. Lee; Marcey L. Waters; Michel R. Gagné |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 11415 - 11429 |
| a | 22.4604 ± 0.0006 Å |
| b | 25.1013 ± 0.0006 Å |
| c | 35.8922 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 20235.5 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190287 (current) | 2017-01-09 | cif/4: Fixing Z values and formulae |
4118240.cif |
| 178953 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82. |
4118240.cif |
| 75763 | 2013-03-13 | cif/ Adding structures of 4118240 via cif-deposit CGI script. |
4118240.cif |
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