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Information card for entry 4118239
Preview
| Coordinates | 4118239.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C177 H188 Cl3 F3 N32 O25 |
|---|---|
| Calculated formula | C177 H188 Cl3 F3 N32 O25 |
| SMILES | c12ccccc1cccc2[C@H]1C(=O)NN=Cc2ccc(cc2)C(=O)N2CCC[C@@H]2C(=O)NC2(CCCCC2)C(=O)NN=Cc2ccc(cc2)C(=O)N2CCC[C@@H]2C(=O)NC2(CCCCC2)C(=O)NN=Cc2ccc(cc2)C(=O)N2CCC[C@@H]2C(=O)NC2(CCCCC2)C(=O)NN=Cc2ccc(cc2)C(=O)N2C[C@@H](C[C@H]2C(=O)N1)F.c12ccccc1cccc2[C@H]1C(=O)NN=Cc2ccc(cc2)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](c2cccc3ccccc23)C(=O)NN=Cc2ccc(cc2)C(=O)N2CCC[C@@H]2C(=O)NC2(CCCCC2)C(=O)NN=Cc2ccc(cc2)C(=O)N2CCC[C@@H]2C(=O)NC2(CCCCC2)C(=O)NN=Cc2ccc(cc2)C(=O)N2C[C@@H](C[C@H]2C(=O)N1)F)F.CO.C(Cl)(Cl)Cl |
| 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 | 47.4778 ± 0.0013 Å |
| b | 47.4778 ± 0.0013 Å |
| c | 17.0113 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 33208.5 ± 1.7 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 170 |
| Hermann-Mauguin space group symbol | P 65 |
| Hall space group symbol | P 65 |
| Residual factor for all reflections | 0.0707 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.89 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178953 (current) | 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. |
4118239.cif |
| 75762 | 2013-03-13 | cif/ Adding structures of 4118239 via cif-deposit CGI script. |
4118239.cif |
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Users of the data should acknowledge the original authors of the
structural data.