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Information card for entry 2022563
Preview
| Coordinates | 2022563.cif |
|---|---|
| Structure factors | 2022563.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl |
|---|---|
| Formula | C19 H14 N3 |
| Calculated formula | C19 H14 N3 |
| SMILES | N1([N]C(=Nc2ccccc12)c1ccccc1)c1ccccc1 |
| Title of publication | A first-order phase transition in Blatter's radical at high pressure |
| Authors of publication | Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon |
| Journal of publication | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 10.0002 ± 0.0005 Å |
| b | 6.0842 ± 0.0003 Å |
| c | 18.352 ± 0.002 Å |
| α | 90° |
| β | 100.026 ± 0.006° |
| γ | 90° |
| Cell volume | 1099.54 ± 0.14 Å3 |
| Cell temperature | 276.2 K |
| Ambient diffraction temperature | 276.2 K |
| Number of distinct elements | 3 |
| 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 | 0.0581 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272987 (current) | 2022-02-16 | cif/ hkl/ Adding structures of 2022549, 2022550, 2022551, 2022552, 2022553, 2022554, 2022555, 2022556, 2022557, 2022558, 2022559, 2022560, 2022561, 2022562, 2022563, 2022564, 2022565 via cif-deposit CGI script. |
2022563.cif 2022563.hkl |
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Users of the data should acknowledge the original authors of the
structural data.