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Information card for entry 1513470
Preview
| Coordinates | 1513470.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | bis(CF3)NDI |
|---|---|
| Chemical name | N,N'-(n-octyl)-2,6-trifluoromethyl- 1,4,5,8-naphthalenetetracarboxylic diimide |
| Formula | C32 H36 F6 N2 O4 |
| Calculated formula | C32 H36 F6 N2 O4 |
| SMILES | CCCCCCCCN1C(=O)c2cc(c3c4c2c(C1=O)c(cc4C(=O)N(C3=O)CCCCCCCC)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 | 4.9874 ± 0.0007 Å |
| b | 8.9169 ± 0.0013 Å |
| c | 16.946 ± 0.002 Å |
| α | 85.639 ± 0.004° |
| β | 82.595 ± 0.004° |
| γ | 81.82 ± 0.004° |
| Cell volume | 738.46 ± 0.17 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 | 0.0286 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
1513470.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. |
1513470.cif |
| 104610 | 2014-03-11 | cif/ Adding structures of 1513469, 1513470 via cif-deposit CGI script. |
1513470.cif |
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Users of the data should acknowledge the original authors of the
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