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Information card for entry 2022388
Preview
| Coordinates | 2022388.cif |
|---|---|
| Structure factors | 2022388.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2,3-Dihydrobenzimidazole-2-thione-κ<i>S</i>)iodidobis(triphenylphosphane-κ<i>P</i>)copper(I) |
|---|---|
| Formula | C43 H36 Cu I N2 P2 S |
| Calculated formula | C43 H36 Cu I N2 P2 S |
| SMILES | I[Cu]([S]=C1Nc2ccccc2N1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Structural, spectroscopic and DFT theoretical studies of phosphorescent CuIP~2~S-containing cuprous complexes |
| Authors of publication | Liang, Yu; Wang, Jian-Teng; Song, Li; Dai, Ding-Qiu; Wang, You-Yu; Chai, Wen-Xiang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 7 |
| a | 10.9718 ± 0.0003 Å |
| b | 15.9975 ± 0.0004 Å |
| c | 44.0539 ± 0.0012 Å |
| α | 90° |
| β | 95.2989 ± 0.0009° |
| γ | 90° |
| Cell volume | 7699.4 ± 0.4 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170.01 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 | 0.0276 |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for significantly intense reflections | 0.0511 |
| Weighted residual factors for all reflections included in the refinement | 0.0531 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266252 (current) | 2021-06-08 | cif/ hkl/ Adding structures of 2022387, 2022388 via cif-deposit CGI script. |
2022388.cif 2022388.hkl |
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Users of the data should acknowledge the original authors of the
structural data.