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Information card for entry 4516872
Preview
| Coordinates | 4516872.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H6 N4 O4 |
|---|---|
| Calculated formula | C16 H6 N4 O4 |
| SMILES | O=N(=O)c1cc2c(c3c(c(c2cc1)C#N)ccc(N(=O)=O)c3)C#N |
| 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 | 3.7419 ± 0.0004 Å |
| b | 8.4966 ± 0.0009 Å |
| c | 20.448 ± 0.002 Å |
| α | 90° |
| β | 90.597 ± 0.003° |
| γ | 90° |
| Cell volume | 650.08 ± 0.12 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0563 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.0725 |
| Goodness-of-fit parameter for significantly intense reflections | 1.61 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.54 |
| 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. |
4516872.cif |
| 239604 | 2019-11-24 | cif/ Adding structures of 4516872, 4516873 via cif-deposit CGI script. |
4516872.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.