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Information card for entry 1504601
Preview
| Coordinates | 1504601.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H88 N4 O39.5 |
|---|---|
| Calculated formula | C66 H88 N4 O39.5 |
| SMILES | O1[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O2)CO)CO)CO)CO)CO)[C@H]1CO.O=C(Nc1cc(cc(c1)C)C)c1ccc(N=Nc2ccc(cc2)C(=O)Nc2cc(cc(c2)C)C)cc1.O.O.O.O.O.O.O.O |
| Title of publication | Molecular fibers and wires in solid-state and solution self-assemblies of cyclodextrin [2]rotaxanes. |
| Authors of publication | Maniam, Subashani; Cieslinski, Marta M.; Lincoln, Stephen F.; Onagi, Hideki; Steel, Peter J.; Willis, Anthony C.; Easton, Christopher J. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 10 |
| Pages of publication | 1885 - 1888 |
| a | 13.6286 ± 0.0005 Å |
| b | 16.304 ± 0.0005 Å |
| c | 34.1699 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7592.6 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0735 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1603 |
| Weighted residual factors for all reflections included in the refinement | 0.1689 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1504601.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504601.cif |
| 42213 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504601 via cif-deposit CGI script. |
1504601.cif |
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Users of the data should acknowledge the original authors of the
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