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Information card for entry 7020853
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| Coordinates | 7020853.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [CuCl(1,10-phenanthroline)(4,6-dimethylpyrimidine-2-thione)] dichloromethanate |
|---|---|
| Formula | C19 H18 Cl3 Cu N4 S |
| Calculated formula | C19 H18 Cl3 Cu N4 S |
| SMILES | [Cu]1(Cl)([S]=c2nc(cc([nH]2)C)C)[n]2cccc3ccc4ccc[n]1c4c23.ClCCl |
| Title of publication | Copper(i) complexes of 1,10-phenanthroline and heterocyclic thioamides: an experimental and theoretical (DFT) investigation of the photophysical characteristics. |
| Authors of publication | Papazoglou, Ioannis; Cox, Philip J.; Papadopoulos, Anastasios G.; Sigalas, Michael P.; Aslanidis, Paraskevas |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 8 |
| Pages of publication | 2755 - 2764 |
| a | 25.97 ± 0.02 Å |
| b | 11.156 ± 0.008 Å |
| c | 16.699 ± 0.013 Å |
| α | 90° |
| β | 118.877 ± 0.014° |
| γ | 90° |
| Cell volume | 4236 ± 6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.0775 |
| Weighted residual factors for significantly intense reflections | 0.1741 |
| Weighted residual factors for all reflections included in the refinement | 0.1861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179913 (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 7/02/08. |
7020853.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020853.cif |
| 73689 | 2013-02-21 | cif/ Adding structures of 7020853, 7020854 via cif-deposit CGI script. |
7020853.cif |
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Users of the data should acknowledge the original authors of the
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