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Information card for entry 4127690
Preview
| Coordinates | 4127690.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H10 N4 |
|---|---|
| Calculated formula | C14 H10 N4 |
| SMILES | n1c(nnnc1c1ccccc1)c1ccccc1 |
| 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 | 3.8362 ± 0.0005 Å |
| b | 13.7755 ± 0.0018 Å |
| c | 20.821 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1100.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0825 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.0842 |
| Weighted residual factors for all reflections included in the refinement | 0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| 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 |
|---|---|---|---|
| 220887 (current) | 2019-11-02 | cif/ Adding structures of 4127690 via cif-deposit CGI script. |
4127690.cif |
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