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Information card for entry 7118634
Preview
| Coordinates | 7118634.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H41 Cl3 N4 O2 S4 |
|---|---|
| Calculated formula | C41 H41 Cl3 N4 O2 S4 |
| 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 | 10.5929 ± 0.0005 Å |
| b | 13.3915 ± 0.0008 Å |
| c | 15.0416 ± 0.0008 Å |
| α | 93.393 ± 0.005° |
| β | 105.711 ± 0.005° |
| γ | 107.519 ± 0.005° |
| Cell volume | 1935.6 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0738 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1541 |
| Weighted residual factors for all reflections included in the refinement | 0.1664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7118634.cif |
| 175129 | 2016-01-27 | cif/ Adding structures of 7118633, 7118634, 7118635 via cif-deposit CGI script. |
7118634.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.