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Information card for entry 7033769
Preview
| Coordinates | 7033769.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 N2 O S2 |
|---|---|
| Calculated formula | C21 H20 N2 O S2 |
| SMILES | s1c(C)c(cc1C)c1c(c2c(sc(c2)C)C)nc(c2c(O)cccc2)[nH]1 |
| Title of publication | Heteroleptic Ir(iii) complexes based on 2-(2,4-difluorophenyl)-pyridine and bisthienylethene: structures, luminescence and photochromic properties. |
| Authors of publication | Cao, Deng-Ke; Wei, Ruo-Hong; Li, Xiao-Xiong; Chen, Jun-Feng; Ward, Michael D. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 9 |
| Pages of publication | 4289 - 4296 |
| a | 10.083 ± 0.004 Å |
| b | 15.939 ± 0.007 Å |
| c | 11.976 ± 0.005 Å |
| α | 90° |
| β | 98.764 ± 0.011° |
| γ | 90° |
| Cell volume | 1902.2 ± 1.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.157 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7033769.cif |
| 180043 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/37. |
7033769.cif |
| 133428 | 2015-03-06 | cif/ Updating files of 7033769, 7033770, 7033771, 7033772 Original log message: Adding full bibliography for 7033769--7033772.cif. |
7033769.cif |
| 130073 | 2015-01-23 | cif/ Adding structures of 7033769, 7033770, 7033771, 7033772 via cif-deposit CGI script. |
7033769.cif |
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