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Information card for entry 4124549
Preview
| Coordinates | 4124549.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C74 H46 N10 O36 |
|---|---|
| Calculated formula | C74 H54 N10 O36 |
| SMILES | C1n2cc[n+](c2)c2cccc(n2)n2c[n+](cc2)Cc2ccc(Cn3c[n+](cc3)c3cccc(n3)n3c[n+](cc3)Cc3ccc1cc3)cc2.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)[O-].OC(=O)c1cc(cc(c1)C(=O)[O-])C(=O)O.O.O.O.O.O.O.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)[O-].OC(=O)c1cc(cc(c1)C(=O)[O-])C(=O)O.O.O.O.O.O.O |
| 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 | 6.9811 ± 0.0008 Å |
| b | 16.0997 ± 0.0015 Å |
| c | 17.343 ± 0.0016 Å |
| α | 105.313 ± 0.003° |
| β | 93.975 ± 0.004° |
| γ | 102.06 ± 0.004° |
| Cell volume | 1822.5 ± 0.3 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 | 0.094 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.1588 |
| Weighted residual factors for all reflections included in the refinement | 0.1823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
4124549.cif |
| 170078 | 2015-11-06 | cif/ Updating files of 4124549, 4124550, 4124551, 4124552, 4124553 Original log message: Adding full bibliography for 4124549--4124553.cif. |
4124549.cif |
| 159523 | 2015-10-02 | cif/ Adding structures of 4124549 via cif-deposit CGI script. |
4124549.cif |
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Users of the data should acknowledge the original authors of the
structural data.