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Information card for entry 4331692
Preview
| Coordinates | 4331692.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H41 B Cu F4 N3 O P2 |
|---|---|
| Calculated formula | C54 H41 B Cu F4 N3 O P2 |
| SMILES | [Cu]12([P](c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)(c1ccccc1)c1ccccc1)[n]1c(n(c3c1cccc3)c1ccccc1)c1[n]2cccc1.[B](F)(F)(F)[F-] |
| Title of publication | Phosphorescent Cu(I) Complexes of 2-(2‘-pyridylbenzimidazolyl)benzene: Impact of Phosphine Ancillary Ligands on Electronic and Photophysical Properties of the Cu(I) Complexes |
| Authors of publication | McCormick, Theresa; Jia, Wen-Li; Wang, Suning |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 1 |
| Pages of publication | 147 - 155 |
| a | 9.2812 ± 0.0016 Å |
| b | 20.546 ± 0.003 Å |
| c | 23.425 ± 0.004 Å |
| α | 90° |
| β | 90.608 ± 0.003° |
| γ | 90° |
| Cell volume | 4466.7 ± 1.3 Å3 |
| Cell temperature | 453 ± 2 K |
| Ambient diffraction temperature | 453 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0394 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4331692.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4331692.cif |
| 174394 | 2016-01-12 | cif/4 Fixing some Z values and formulae |
4331692.cif |
| 97808 | 2014-01-29 | cif/ Adding structures of 4331692 via cif-deposit CGI script. |
4331692.cif |
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Users of the data should acknowledge the original authors of the
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