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Information card for entry 4127688
Preview
| Coordinates | 4127688.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H20 N4 O2 |
|---|---|
| Calculated formula | C19 H20 N4 O2 |
| SMILES | O(C(=O)N1N=C(NC(=N1)c1ccccc1)c1ccccc1)C(C)(C)C |
| Title of publication | Synthesis, Characterization, and Cycloaddition Reactivity of a Monocyclic Aromatic 1,2,3,5-Tetrazine. |
| Authors of publication | Wu, Zhi-Chen; Boger, Dale L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 41 |
| Pages of publication | 16388 - 16397 |
| a | 13.3231 ± 0.0007 Å |
| b | 9.9116 ± 0.0006 Å |
| c | 14.2356 ± 0.0007 Å |
| α | 90° |
| β | 104.338 ± 0.003° |
| γ | 90° |
| Cell volume | 1821.3 ± 0.17 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0793 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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 |
|---|---|---|---|
| 220885 (current) | 2019-11-02 | cif/ Adding structures of 4127688 via cif-deposit CGI script. |
4127688.cif |
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Users of the data should acknowledge the original authors of the
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