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Information card for entry 7029536
Preview
| Coordinates | 7029536.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H11 N O2 S |
|---|---|
| Calculated formula | C12 H11 N O2 S |
| SMILES | S(=O)(=O)(c1ccc(c2ncccc2)cc1)C |
| Title of publication | Green-emitting iridium(iii) complexes containing sulfanyl- or sulfone-functionalized cyclometallating 2-phenylpyridine ligands. |
| Authors of publication | Constable, Edwin C.; Ertl, Cathrin D.; Housecroft, Catherine E.; Zampese, Jennifer A. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 14 |
| Pages of publication | 5343 - 5356 |
| a | 23.4437 ± 0.0015 Å |
| b | 7.1763 ± 0.0005 Å |
| c | 16.5008 ± 0.0011 Å |
| α | 90° |
| β | 129.026 ± 0.003° |
| γ | 90° |
| Cell volume | 2156.6 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.0962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7029536.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7029536.cif |
| 108344 | 2014-03-30 | cif/ Adding structures of 7029536, 7029537, 7029538, 7029539, 7029540 via cif-deposit CGI script. |
7029536.cif |
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Users of the data should acknowledge the original authors of the
structural data.