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Information card for entry 1569005
Preview
| Coordinates | 1569005.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H52 Br6 Cu4 N8 O12 P6 |
|---|---|
| Calculated formula | C24 H52 Br6 Cu4 N8 O12 P6 |
| SMILES | c1(ccc(cc1)[NH3+])[NH3+].c1(ccc(cc1)[NH3+])[NH3+].[Br]1[Cu]234(O[PH2]=O)[Br][Cu]563(O[PH2]=O)[Br][Cu]35(O[PH2]=O)([Br]2)[Br][Cu]143(O[PH2]=O)[Br]6.c1(ccc(cc1)[NH3+])[NH3+].c1(ccc(cc1)[NH3+])[NH3+].O=[PH2][O-].[O-][PH2]=O |
| Title of publication | Photophysical studies for Cu(i)-based halides: broad excitation bands and highly efficient single-component warm white-light-emitting diodes. |
| Authors of publication | Zhou, Shuigen; Chen, Yihao; Li, Kailei; Liu, Xiaowei; Zhang, Ting; Shen, Wei; Li, Ming; Zhou, Lei; He, Rongxing |
| Journal of publication | Chemical science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 20 |
| Pages of publication | 5415 - 5424 |
| a | 13.669 ± 0.0006 Å |
| b | 13.669 ± 0.0006 Å |
| c | 51.32 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9588.7 ± 0.8 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 7 |
| Space group number | 142 |
| Hermann-Mauguin space group symbol | I 41/a c d :2 |
| Hall space group symbol | -I 4bd 2c |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0797 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301209 (current) | 2025-07-10 | cif/1: Fixing Z values and formulae |
1569005.cif |
| 284227 | 2023-06-05 | cif/ Updating files of 1569003, 1569004, 1569005 Original log message: Adding full bibliography for 1569003--1569005.cif. |
1569005.cif |
| 282950 | 2023-05-03 | cif/ Adding structures of 1569003, 1569004, 1569005 via cif-deposit CGI script. |
1569005.cif |
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Users of the data should acknowledge the original authors of the
structural data.