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Information card for entry 2020719
Preview
| Coordinates | 2020719.cif |
|---|---|
| Structure factors | 2020719.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(triphenylphosphane-κ<i>P</i>)[<i>trans</i>-(±)-2,4,5-tris(pyridin-2-yl)-2-imidazoline-κ^2^<i>N</i>^2^,<i>N</i>^3^]copper(I) hexafluorophosphate |
|---|---|
| Formula | C54 H45 Cu F6 N5 P3 |
| Calculated formula | C54 H45 Cu F6 N5 P3 |
| SMILES | C12c3cccc[n]3[Cu]([N]=1[C@H]([C@H](c1ccccn1)N2)c1ccccn1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].C12c3cccc[n]3[Cu]([N]=1[C@@H]([C@@H](c1ccccn1)N2)c1ccccn1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Synthesis, crystal structure, DFT studies and photophysical properties of a copper(I)‒triphenylphosphane complex based on <i>trans</i>-(±)-2,4,5-tris(pyridin-2-yl)-2-imidazoline |
| Authors of publication | Báez-Castro, Alberto; Baldenebro-López, Jesús; Ceballos-Mendivil, Laura; Román-Bravo, Perla P.; Höpfl, Herbert; Miranda-Soto, Valentín; Glossman-Mitnik, Daniel; Cruz-Enríquez, Adriana; Campos-Gaxiola, José J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| a | 13.0725 ± 0.0007 Å |
| b | 12.3992 ± 0.0006 Å |
| c | 30.0047 ± 0.0016 Å |
| α | 90° |
| β | 99.734 ± 0.005° |
| γ | 90° |
| Cell volume | 4793.4 ± 0.4 Å3 |
| Cell temperature | 99.97 ± 0.18 K |
| Ambient diffraction temperature | 99.97 ± 0.18 K |
| Number of distinct elements | 6 |
| 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 | 0.0628 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1272 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192430 (current) | 2017-02-22 | cif/ hkl/ Adding structures of 2020719 via cif-deposit CGI script. |
2020719.cif 2020719.hkl |
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