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Information card for entry 4519354
Preview
| Coordinates | 4519354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H6 N6 O3 |
|---|---|
| Calculated formula | C10 H6 N6 O3 |
| SMILES | O=N(=O)c1c(n2nnc(C(=O)C=N#N)c2)cccc1 |
| Title of publication | Selective Synthesis of Azoloyl <i>NH</i>-1,2,3-Triazoles and Azolyl Diazoketones: Experimental and Computational Insights. |
| Authors of publication | Shafran, Yuri M.; Hussein, Aqeel A.; Beliaev, Nikolai A.; Shevyrin, Vadim A.; Shityakov, Sergey; Beryozkina, Tetyana V.; Bakulev, Vasiliy A. |
| Journal of publication | ACS omega |
| Year of publication | 2022 |
| Journal volume | 7 |
| Journal issue | 6 |
| Pages of publication | 5008 - 5031 |
| a | 5.6104 ± 0.0007 Å |
| b | 5.738 ± 0.001 Å |
| c | 17.8464 ± 0.0017 Å |
| α | 91.354 ± 0.01° |
| β | 92.008 ± 0.009° |
| γ | 92.293 ± 0.012° |
| Cell volume | 573.53 ± 0.13 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1446 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1109 |
| Weighted residual factors for all reflections included in the refinement | 0.158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| 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 |
|---|---|---|---|
| 273261 (current) | 2022-03-03 | cif/ Adding structures of 4519354 via cif-deposit CGI script. |
4519354.cif |
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Users of the data should acknowledge the original authors of the
structural data.