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Information card for entry 2022650
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| Coordinates | 2022650.cif |
|---|---|
| Structure factors | 2022650.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Bromo-<i>N</i>-(5,6-diphenyl-2<i>H</i>-1,2,4-triazin-3-ylidene)benzenesulfonamide |
|---|---|
| Formula | C21 H15 Br N4 O2 S |
| Calculated formula | C21 H15 Br N4 O2 S |
| Title of publication | Synthesis, structure and sulfonamide–sulfonimide tautomerism of sulfonamide–1,2,4-triazine derivatives |
| Authors of publication | Branowska, Danuta; Wysocki, Waldemar; Wolińska, Ewa; Koc, Karolina; Stańska, Katarzyna; Mirosław, Barbara; Karczmarzyk, Zbigniew |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 9 |
| a | 5.781 ± 0.002 Å |
| b | 12.717 ± 0.002 Å |
| c | 14.655 ± 0.003 Å |
| α | 67.751 ± 0.018° |
| β | 78.78 ± 0.03° |
| γ | 82.94 ± 0.02° |
| Cell volume | 976.7 ± 0.4 Å3 |
| Cell temperature | 120.01 ± 0.1 K |
| Ambient diffraction temperature | 120.01 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1197 |
| Residual factor for significantly intense reflections | 0.0792 |
| Weighted residual factors for significantly intense reflections | 0.2068 |
| Weighted residual factors for all reflections included in the refinement | 0.251 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277166 (current) | 2022-08-09 | cif/ hkl/ Adding structures of 2022650, 2022651 via cif-deposit CGI script. |
2022650.cif 2022650.hkl |
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Users of the data should acknowledge the original authors of the
structural data.