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Information card for entry 4035330
Preview
| Coordinates | 4035330.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H8 F3 N5 |
|---|---|
| Calculated formula | C17 H8 F3 N5 |
| SMILES | c1(C(F)(F)F)nn(c2c(ccc(c2)=C(C#N)C#N)n1)c1ccccc1 |
| Title of publication | Redox Active Quinoidal 1,2,4-Benzotriazines. |
| Authors of publication | Zissimou, Georgia A.; Kourtellaris, Andreas; Manoli, Maria; Koutentis, Panayiotis A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 16 |
| Pages of publication | 9391 - 9402 |
| a | 6.7763 ± 0.0009 Å |
| b | 8.5591 ± 0.0007 Å |
| c | 13.2125 ± 0.0014 Å |
| α | 95.469 ± 0.008° |
| β | 100.076 ± 0.01° |
| γ | 99.918 ± 0.009° |
| Cell volume | 736.97 ± 0.14 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0559 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1228 |
| Weighted residual factors for all reflections included in the refinement | 0.1291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 226794 (current) | 2019-11-11 | cif/ Adding structures of 4035330 via cif-deposit CGI script. |
4035330.cif |
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Users of the data should acknowledge the original authors of the
structural data.