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Information card for entry 2020787
Preview
| Coordinates | 2020787.cif |
|---|---|
| Structure factors | 2020787.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [9,9-Dimethyl-4,5-bis(diphenylphosphanyl)-9<i>H</i>-xanthene-κ^2^<i>P</i>,<i>P</i>](2-methylquinolin-8-ol-κ^2^<i>N</i>,<i>O</i>)copper(I) hexafluorophosphate |
|---|---|
| Formula | C49 H41 Cu F6 N O2 P3 |
| Calculated formula | C49 H41 Cu F6 N O2 P3 |
| SMILES | [Cu]12([P](c3ccccc3)(c3ccccc3)c3cccc4c3Oc3c(C4(C)C)cccc3[P]1(c1ccccc1)c1ccccc1)[OH]c1c3[n]2c(ccc3ccc1)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | A new phosphorescent heteroleptic cuprous complex with a neutral 2-methylquinolin-8-ol ligand: synthesis, structure characterization, properties and TD–DFT calculations |
| Authors of publication | Shou, Rong-Er; Song, Li; Chai, Wen-Xiang; Qin, Lai-Shun; Wang, Tian-Gen |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 486 - 491 |
| a | 10.5376 ± 0.0006 Å |
| b | 21.5025 ± 0.0014 Å |
| c | 19.9462 ± 0.0019 Å |
| α | 90° |
| β | 99.079 ± 0.007° |
| γ | 90° |
| Cell volume | 4462.9 ± 0.6 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1171 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1571 |
| Weighted residual factors for all reflections included in the refinement | 0.1983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020787.cif 2020787.hkl |
| 199078 | 2017-07-25 | cif/ hkl/ Adding structures of 2020787 via cif-deposit CGI script. |
2020787.cif 2020787.hkl |
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Users of the data should acknowledge the original authors of the
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