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Information card for entry 4124552
Preview
| Coordinates | 4124552.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,4-dimethylenebenzene) _benzene-1,3,5-tricarboxylate tri-anion_OH-_17 H2O_2 DMF |
|---|---|
| Formula | C53 H86 N12 O26 |
| Calculated formula | C50 H44 N11 O9 |
| SMILES | [O-]C(=O)c1cc(cc(c1)C(=O)[O-])C(=O)[O-].[OH-].O.O=CN(C)C.n12c[n+](cc1)c1nc(n3c[n+](cc3)Cc3ccc(cc3)Cn3c[n+](cc3)c3nc(n4c[n+](cc4)Cc4ccc(cc4)C2)ccc3)ccc1 |
| Title of publication | Multicomponent Self-Assembled Metal-Organic [3]Rotaxanes. |
| Authors of publication | Yang, Yu-Dong; Fan, Chuan-Cai; Rambo, Brett M.; Gong, Han-Yuan; Xu, Li-Jin; Xiang, Jun-Feng; Sessler, Jonathan L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 40 |
| Pages of publication | 12966 - 12976 |
| a | 14.082 ± 0.003 Å |
| b | 15.521 ± 0.003 Å |
| c | 16.805 ± 0.003 Å |
| α | 67.27 ± 0.03° |
| β | 71.23 ± 0.03° |
| γ | 78.83 ± 0.03° |
| Cell volume | 3197.4 ± 1.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1222 |
| Residual factor for significantly intense reflections | 0.0905 |
| Weighted residual factors for significantly intense reflections | 0.205 |
| Weighted residual factors for all reflections included in the refinement | 0.2188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124552.cif |
| 170078 | 2015-11-06 | cif/ Updating files of 4124549, 4124550, 4124551, 4124552, 4124553 Original log message: Adding full bibliography for 4124549--4124553.cif. |
4124552.cif |
| 159526 | 2015-10-02 | cif/ Adding structures of 4124552 via cif-deposit CGI script. |
4124552.cif |
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