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Information card for entry 2023578
Preview
| Coordinates | 2023578.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (6-Phenyl-1,2,4,5-tetrazin-3-yl)methanol |
|---|---|
| Formula | C9 H8 N4 O |
| Calculated formula | C9 H8 N4 O |
| Title of publication | Crystal structures of products from the BBr3-promoted demethylation of 3-(methoxymethyl)-6-phenyl-1,2,4,5-tetrazine |
| Authors of publication | Voss, Jona; Lamm, Jan-Hendrik |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2026 |
| Journal volume | 82 |
| Journal issue | 10 |
| Pages of publication | 1221 - 1225 |
| a | 11.8719 ± 0.0003 Å |
| b | 8.4682 ± 0.0002 Å |
| c | 17.2987 ± 0.0005 Å |
| α | 90° |
| β | 92.709 ± 0.002° |
| γ | 90° |
| Cell volume | 1737.16 ± 0.08 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.042 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0618 |
| Weighted residual factors for all reflections included in the refinement | 0.0659 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0658 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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