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Information card for entry 4516873
Preview
| Coordinates | 4516873.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H6 Br N3 O4 |
|---|---|
| Calculated formula | C15 H6 Br N3 O4 |
| SMILES | Brc1c2c(c(c3c1cc(N(=O)=O)cc3)C#N)ccc(N(=O)=O)c2 |
| Title of publication | Extending the Scope of a New Cyanation: Design and Synthesis of an Anthracene Derivative with an Exceptionally Low LUMO Level and Improved Solubility. |
| Authors of publication | Glöcklhofer, Florian; Morawietz, Andreas J.; Stöger, Berthold; Unterlass, Miriam M.; Fröhlich, Johannes |
| Journal of publication | ACS omega |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | 1594 - 1600 |
| a | 7.4784 ± 0.0011 Å |
| b | 8.6549 ± 0.0012 Å |
| c | 20.629 ± 0.003 Å |
| α | 90° |
| β | 94.493 ± 0.004° |
| γ | 90° |
| Cell volume | 1331.1 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0446 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0392 |
| Weighted residual factors for all reflections included in the refinement | 0.042 |
| Goodness-of-fit parameter for significantly intense reflections | 1.38 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.3 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516873.cif |
| 239604 | 2019-11-24 | cif/ Adding structures of 4516872, 4516873 via cif-deposit CGI script. |
4516873.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.