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Information card for entry 1529258
Preview
| Coordinates | 1529258.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19.5 H15 N4 O0.5 |
|---|---|
| Calculated formula | C19.5 H15 N4 O0.5 |
| SMILES | n1c2ccccc2[nH]c1c1nccc2c1[nH]c1c2cccc1.O=C(C)C |
| Title of publication | Cyclometalated iridium(iii) complexes as lysosome-targeted photodynamic anticancer and real-time tracking agents |
| Authors of publication | He, Liang; Li, Yi; Tan, Cai-Ping; Ye, Rui-Rong; Chen, Mu-He; Cao, Jian-Jun; Ji, Liang-Nian; Mao, Zong-Wan |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 5409 |
| a | 11.4678 ± 0.0017 Å |
| b | 19.447 ± 0.003 Å |
| c | 15.154 ± 0.002 Å |
| α | 90° |
| β | 112.202 ± 0.002° |
| γ | 90° |
| Cell volume | 3129 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0578 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529258.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1529258.cif |
| 170926 | 2015-12-09 | cif/ Updating files of 1529258, 1529259 Original log message: Adding full bibliography for 1529258--1529259.cif. |
1529258.cif |
| 152454 | 2015-07-23 | cif/ Adding structures of 1529258, 1529259 via cif-deposit CGI script. |
1529258.cif |
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Users of the data should acknowledge the original authors of the
structural data.