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Information card for entry 2022722
Preview
| Coordinates | 2022722.cif |
|---|---|
| Structure factors | 2022722.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-{<i>N</i>-[Amino(dimethylamino)methyl]carbamimidoyl}-3-bromobenzenesulfonamide |
|---|---|
| Formula | C10 H14 Br N5 O2 S |
| Calculated formula | C10 H14 Br N5 O2 S |
| Title of publication | Crystal structure and Hirshfeld surface analysis of <i>N</i>-{<i>N</i>-[amino-(di-methyl-amino)-meth-yl]carbamimido-yl}-3-bromo-benzene-sulfonamide. |
| Authors of publication | Su, Kexin; Luo, Jiangshui; Van Meervelt, Luc |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 4 |
| Pages of publication | 367 - 372 |
| a | 10.3839 ± 0.0005 Å |
| b | 11.3296 ± 0.0006 Å |
| c | 12.3477 ± 0.0007 Å |
| α | 103.393 ± 0.005° |
| β | 96.38 ± 0.004° |
| γ | 97.934 ± 0.004° |
| Cell volume | 1384.1 ± 0.13 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 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 | 0.1023 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.0981 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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 |
|---|---|---|---|
| 283583 (current) | 2023-05-06 | cif/ Updating files of 2022722 Original log message: Adding full bibliography for 2022722.cif. |
2022722.cif 2022722.hkl |
| 282404 | 2023-04-05 | cif/ hkl/ Adding structures of 2022722 via cif-deposit CGI script. |
2022722.cif 2022722.hkl |
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Users of the data should acknowledge the original authors of the
structural data.