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Information card for entry 7118635
Preview
| Coordinates | 7118635.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H40 N4 O6 |
|---|---|
| Calculated formula | C40 H40 N4 O6 |
| SMILES | O=C1N(C(=O)c2cc(N3CCOCC3)c3c4c(c(N5CCOCC5)cc1c24)c1ccc2c4c(ccc3c14)C(=O)N(C2=O)CCCC)CCCC |
| Title of publication | Thionated perylene diimides with intense absorbance in the near-IR. |
| Authors of publication | Llewellyn, Ben A.; Davies, E. Stephen; Pfeiffer, Constance R.; Cooper, Mick; Lewis, William; Champness, Neil R. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 10 |
| Pages of publication | 2099 - 2102 |
| a | 12.7735 ± 0.0002 Å |
| b | 8.3815 ± 0.0001 Å |
| c | 32.1723 ± 0.0005 Å |
| α | 90° |
| β | 111.684 ± 0.001° |
| γ | 90° |
| Cell volume | 3200.66 ± 0.08 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1236 |
| Weighted residual factors for all reflections included in the refinement | 0.1269 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118635.cif |
| 175129 | 2016-01-27 | cif/ Adding structures of 7118633, 7118634, 7118635 via cif-deposit CGI script. |
7118635.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.