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Information card for entry 7020854
Preview
| Coordinates | 7020854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | CuI(1,10-phenanthroline)(pyridine-2(1H)-thione) |
|---|---|
| Formula | C17 H13 Cu I N3 S |
| Calculated formula | C17 H13 Cu I N3 S |
| SMILES | I[Cu]1([S]=c2[nH]cccc2)[n]2cccc3ccc4ccc[n]1c4c23 |
| 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 | 7.9266 ± 0.0011 Å |
| b | 9.2093 ± 0.0016 Å |
| c | 13.107 ± 0.003 Å |
| α | 85.396 ± 0.018° |
| β | 72.771 ± 0.013° |
| γ | 67.54 ± 0.014° |
| Cell volume | 844 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0201 |
| Residual factor for significantly intense reflections | 0.0173 |
| Weighted residual factors for significantly intense reflections | 0.0408 |
| Weighted residual factors for all reflections included in the refinement | 0.0412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| 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. |
7020854.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020854.cif |
| 73689 | 2013-02-21 | cif/ Adding structures of 7020853, 7020854 via cif-deposit CGI script. |
7020854.cif |
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Users of the data should acknowledge the original authors of the
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