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Information card for entry 1515036
Preview
| Coordinates | 1515036.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C74 H84 Cl Fe N5 O17 |
|---|---|
| Calculated formula | C74 H84 Cl Fe N5 O17 |
| SMILES | [Cl-].[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)c1cc2cc(c1)C(=O)NCCOC1=CCC(=CC1)OCCOCCOCCOCCOc1ccc(OCCNC2=O)cc1.C[n+]1cc2cc(c1)C(=O)NCCOc1ccc(OCCOC/C=C/COCCOc3ccc(cc3)OCCNC2=O)cc1 |
| 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 | 11.106 ± 0.003 Å |
| b | 17.783 ± 0.004 Å |
| c | 19.841 ± 0.005 Å |
| α | 95.61 ± 0.04° |
| β | 100.94 ± 0.03° |
| γ | 106.08 ± 0.03° |
| Cell volume | 3649.6 ± 1.8 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2361 |
| Residual factor for significantly intense reflections | 0.1631 |
| Weighted residual factors for all reflections | 0.3955 |
| Weighted residual factors for significantly intense reflections | 0.2994 |
| Weighted residual factors for all reflections included in the refinement | 0.3955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8743 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1515036.cif |
| 110846 | 2014-04-20 | cif/ Adding structures of 1515035, 1515036, 1515037, 1515038 via cif-deposit CGI script. |
1515036.cif |
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Users of the data should acknowledge the original authors of the
structural data.