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Information card for entry 7712053
Preview
| Coordinates | 7712053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H48 Ir N5 O2 |
|---|---|
| Calculated formula | C66 H48 Ir N5 O2 |
| SMILES | [Ir]123(OC(=O)c4[n]1c1ccccc1cc4)([n]1c4c(n(c5ccccc5)c1c1c3cc3c5ccccc5C(c3c1)(C)C)cccc4)[n]1c3ccccc3n(c3ccccc3)c1c1c2cc2c(C(C)(c3c2cccc3)C)c1 |
| Title of publication | AIE-active Ir(III) complexes as type-I dominant photosensitizers for efficient photodynamic therapy. |
| Authors of publication | Tong, Jialin; Yang, Xinyue; Song, Xiaoxian; Liang, Jie; Huang, Shanshan; Mao, Huiting; Akhtar, Mansoor; Liu, Ao; Shan, Guo-Gang; Li, Guangfu |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2023 |
| Journal volume | 52 |
| Journal issue | 4 |
| Pages of publication | 1105 - 1112 |
| a | 19.1462 ± 0.0011 Å |
| b | 14.077 ± 0.0008 Å |
| c | 22.2847 ± 0.0013 Å |
| α | 90° |
| β | 104.354 ± 0.003° |
| γ | 90° |
| Cell volume | 5818.7 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.01 K |
| Number of distinct elements | 5 |
| 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 | 0.0356 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.824 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295862 (current) | 2024-11-09 | cif/7: Fixing Z values and formulae |
7712053.cif |
| 283279 | 2023-05-05 | cif/ Updating files of 7712052, 7712053, 7712054 Original log message: Adding full bibliography for 7712052--7712054.cif. |
7712053.cif |
| 280133 | 2023-01-06 | cif/ Adding structures of 7712052, 7712053, 7712054 via cif-deposit CGI script. |
7712053.cif |
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