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Information card for entry 7028296
Preview
| Coordinates | 7028296.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 N2 S2 |
|---|---|
| Calculated formula | C12 H12 N2 S2 |
| SMILES | n1c(c2cc(ccn2)SC)cc(cc1)SC |
| Title of publication | Thienylpyridine-based cyclometallated iridium(III) complexes and their use in solid state light-emitting electrochemical cells. |
| Authors of publication | Bünzli, Andreas M; Bolink, Henk J.; Constable, Edwin C.; Housecroft, Catherine E.; Junquera-Hernández, José M; Neuburger, Markus; Ortí, Enrique; Pertegás, Antonio; Serrano-Pérez, Juan J; Tordera, Daniel; Zampese, Jennifer A. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 2 |
| Pages of publication | 738 - 750 |
| a | 8.5217 ± 0.0008 Å |
| b | 5.3745 ± 0.0005 Å |
| c | 12.8745 ± 0.001 Å |
| α | 90° |
| β | 105.203 ± 0.004° |
| γ | 90° |
| Cell volume | 569.01 ± 0.09 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0369 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for all reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.0401 |
| Weighted residual factors for all reflections included in the refinement | 0.0385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0768 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179988 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/82. |
7028296.cif |
| 105273 | 2014-03-12 | cif/ Adding structures of 7028295, 7028296, 7028297 via cif-deposit CGI script. |
7028296.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.