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Information card for entry 2022387
Preview
| Coordinates | 2022387.cif |
|---|---|
| Structure factors | 2022387.hkl |
| Original IUCr paper | HTML |
| Chemical name | Iodido(thiourea-κ<i>S</i>)bis(triphenylphosphane-κ<i>P</i>)copper(I) |
|---|---|
| Formula | C37 H34 Cu I N2 P2 S |
| Calculated formula | C37 H34 Cu I N2 P2 S |
| 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 | 9.7713 ± 0.0003 Å |
| b | 11.8827 ± 0.0004 Å |
| c | 16.0872 ± 0.0006 Å |
| α | 85.185 ± 0.001° |
| β | 80.369 ± 0.001° |
| γ | 69.634 ± 0.001° |
| Cell volume | 1725.76 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0292 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.0745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266252 (current) | 2021-06-08 | cif/ hkl/ Adding structures of 2022387, 2022388 via cif-deposit CGI script. |
2022387.cif 2022387.hkl |
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Users of the data should acknowledge the original authors of the
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