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Information card for entry 1513469
Preview
| Coordinates | 1513469.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | bis(CF3)PDI |
|---|---|
| Chemical name | N,N'-(1-cyclohexyl)-1,7-(trifluoromethyl) perylenetetracarboxylic diimide |
| Formula | C38 H28 F6 N2 O4 |
| Calculated formula | C38 H28 F6 N2 O4 |
| SMILES | O=C1c2ccc3c4c2c(C(=O)N1C1CCCCC1)cc(c4c1c2c3c(cc3c2c(cc1)C(=O)N(C3=O)C1CCCCC1)C(F)(F)F)C(F)(F)F |
| Title of publication | Radical anions of trifluoromethylated perylene and naphthalene imide and diimide electron acceptors. |
| Authors of publication | Roznyatovskiy, Vladimir V.; Gardner, Daniel M.; Eaton, Samuel W.; Wasielewski, Michael R. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 3 |
| Pages of publication | 696 - 699 |
| a | 11.1314 ± 0.0008 Å |
| b | 11.2899 ± 0.0008 Å |
| c | 12.8198 ± 0.0008 Å |
| α | 97.378 ± 0.003° |
| β | 98.233 ± 0.003° |
| γ | 107.436 ± 0.003° |
| Cell volume | 1495.98 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 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 | 0.0307 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513469.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513469.cif |
| 104610 | 2014-03-11 | cif/ Adding structures of 1513469, 1513470 via cif-deposit CGI script. |
1513469.cif |
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Users of the data should acknowledge the original authors of the
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