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Information card for entry 2242373
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| Coordinates | 2242373.cif |
|---|---|
| Structure factors | 2242373.hkl |
| Original IUCr paper | HTML |
| Common name | AM58NL |
|---|---|
| Chemical name | 5-Anilino-3-(4-bromophenyl)-1-phenyl-1<i>H</i>-1,2,4-triazole |
| Formula | C20 H15 Br N4 |
| Calculated formula | C20 H15 Br N4 |
| SMILES | Brc1ccc(c2nn(c(n2)Nc2ccccc2)c2ccccc2)cc1 |
| Title of publication | Syntheses, spectroscopy, and crystal structures of 3-(4-bromophenyl)-1,5-diphenylformazan and the 3-(4-bromophenyl)-1,5-diphenylverdazyl radical and the crystal structure of the by-product 5-anilino-3-(4-bromophenyl)-1-phenyl-1<i>H</i>-1,2,4-triazole |
| Authors of publication | Schnakenburg, Gregor; Meyer, Andreas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| Pages of publication | 292 - 297 |
| a | 7.7989 ± 0.0009 Å |
| b | 18.971 ± 0.003 Å |
| c | 22.455 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3322.3 ± 0.9 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0963 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206296 (current) | 2018-02-08 | cif/ hkl/ Adding structures of 2242371, 2242372, 2242373 via cif-deposit CGI script. |
2242373.cif 2242373.hkl |
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Users of the data should acknowledge the original authors of the
structural data.