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Information card for entry 1515038
Preview
| Coordinates | 1515038.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C76 H92 Cl Fe N5 O17 S2 |
|---|---|
| Calculated formula | C76 H92 Cl Fe N5 O17 S2 |
| SMILES | O=C1NCCOc2ccc(cc2)OCCOCCOCCOCCOc2ccc(OCCNC(=O)c3cc1cc(c3)[c]13[cH]4[cH]5[Fe]6789%1034([cH]1[cH]56)[cH]1[cH]7[cH]9[cH]%10[cH]81)cc2.SCCCOCCOc1ccc(cc1)OCCNC(=O)c1c[n+](C)cc(c1)C(=O)NCCOc1ccc(cc1)OCCOCCCS.[Cl-] |
| Title of publication | Solution and surface-confined chloride anion templated redox-active ferrocene catenanes |
| Authors of publication | Evans, Nicholas H.; Rahman, Habibur; Leontiev, Alexandre V.; Greenham, Neil D.; Orlowski, Grzegorz A.; Zeng, Qiang; Jacobs, Robert M. J.; Serpell, Christopher J.; Kilah, Nathan L.; Davis, Jason J.; Beer, Paul D. |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | 1080 |
| a | 14.26 ± 0.001 Å |
| b | 39.5 ± 0.001 Å |
| c | 14.26 ± 0.001 Å |
| α | 90° |
| β | 95.55 ± 0.01° |
| γ | 90° |
| Cell volume | 7994.6 ± 0.8 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1922 |
| Residual factor for significantly intense reflections | 0.173 |
| Weighted residual factors for all reflections | 0.3951 |
| Weighted residual factors for significantly intense reflections | 0.3682 |
| Weighted residual factors for all reflections included in the refinement | 0.3951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0676 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | Synchrotron |
| 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. |
1515038.cif |
| 110846 | 2014-04-20 | cif/ Adding structures of 1515035, 1515036, 1515037, 1515038 via cif-deposit CGI script. |
1515038.cif |
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Users of the data should acknowledge the original authors of the
structural data.