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Information card for entry 1571594
Preview
| Coordinates | 1571594.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H28 N O2 S2 |
|---|---|
| Calculated formula | C36 H26 N O2 S2 |
| SMILES | s1c(ccc1c1sccc1)c1c2c3c(c4c5c6c(C(=O)N(C(=O)c6ccc5c3cc1)CCCCCC)cc4)ccc2 |
| Title of publication | Sulphur-atom positional engineering in perylenimide: structure-property relationships and H-aggregation directed type-I photodynamic therapy. |
| Authors of publication | Khatun, Mst Nasima; Nandy, Satyendu; Roy, Hirakjyoti; Ghosh, Siddhartha Sankar; Kumar, Sachin; Iyer, Parameswar Krishnan |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 24 |
| Pages of publication | 9298 - 9317 |
| a | 7.3852 ± 0.0005 Å |
| b | 11.7473 ± 0.0008 Å |
| c | 16.5975 ± 0.0011 Å |
| α | 83.044 ± 0.002° |
| β | 84.88 ± 0.002° |
| γ | 77.501 ± 0.002° |
| Cell volume | 1392.51 ± 0.16 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.3126 |
| Residual factor for significantly intense reflections | 0.1849 |
| Weighted residual factors for significantly intense reflections | 0.4237 |
| Weighted residual factors for all reflections included in the refinement | 0.5209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.509 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292860 (current) | 2024-07-05 | cif/ Updating files of 1571593, 1571594, 1571595 Original log message: Adding full bibliography for 1571593--1571595.cif. |
1571594.cif |
| 291807 | 2024-05-11 | cif/ Adding structures of 1571593, 1571594, 1571595 via cif-deposit CGI script. |
1571594.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.