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Information card for entry 4001696
Preview
| Coordinates | 4001696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58.5 H41 B2 Cl Co N6 O6 S4 |
|---|---|
| Calculated formula | C58.5 H41 B2 Cl Co N6 O6 S4 |
| SMILES | c1ccc(cc1)C1C(c2ccccc2)=[N]2[Co]3456[N]=1O[B]1(O[N]4=C(C(=[N]5O[B](O2)(O[N]6=C(C(=[N]3O1)c1ccccc1)c1ccccc1)c1ccc(s1)c1cccs1)c1ccccc1)c1ccccc1)c1ccc(s1)c1cccs1.ClCCl |
| Title of publication | Charge Injection and Transport in Metal-Containing Conducting Polymers: Spectroelectrochemical Mapping of Redox Activities |
| Authors of publication | Liu, Wenjun; Huang, Weijie; Chen, Chun-Hsing; Pink, Maren; Lee, Dongwhan |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2012 |
| Journal volume | 24 |
| Journal issue | 18 |
| Pages of publication | 3650 |
| a | 13.7022 ± 0.0014 Å |
| b | 20.271 ± 0.002 Å |
| c | 22.131 ± 0.002 Å |
| α | 116.461 ± 0.002° |
| β | 94.512 ± 0.002° |
| γ | 99.807 ± 0.002° |
| Cell volume | 5338.8 ± 0.9 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1526 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for all reflections | 0.2793 |
| Weighted residual factors for significantly intense reflections | 0.1613 |
| Weighted residual factors for all reflections included in the refinement | 0.2793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9525 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4001696.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4001696.cif |
| 71995 | 2013-01-21 | cif/ Adding structures of 4001696 via cif-deposit CGI script. |
4001696.cif |
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Users of the data should acknowledge the original authors of the
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