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Information card for entry 2244081
Preview
| Coordinates | 2244081.cif |
|---|---|
| Structure factors | 2244081.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bromidobis(2,3-dihydro-1<i>H</i>-1,3-benzodiazole-2-thione)copper(I) |
|---|---|
| Formula | C14 H12 Br Cu N4 S2 |
| Calculated formula | C14 H12 Br Cu N4 S2 |
| SMILES | Br[Cu]([S]=C1Nc2ccccc2N1)[S]=C1Nc2ccccc2N1 |
| Title of publication | Syntheses, crystal structures and Hirshfeld surface analyses of bis(2-mercaptobenzimidazole)bromo- and iodocopper(I) complexes |
| Authors of publication | Chooto, Pipat; Saithong, Saowanit; Aemaeg, Weena; Vataporn, Siriwan; Pakawatchai, Chaveng; Innuphat, Chalermpol; Duangthong, Supunnee; Puetpaiboon, Walailak |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 5 |
| a | 4.1549 ± 0.0004 Å |
| b | 28.708 ± 0.003 Å |
| c | 13.2735 ± 0.0013 Å |
| α | 90° |
| β | 95.564 ± 0.002° |
| γ | 90° |
| Cell volume | 1575.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0564 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274715 (current) | 2022-04-27 | cif/ hkl/ Adding structures of 2244081, 2244082 via cif-deposit CGI script. |
2244081.cif 2244081.hkl |
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Users of the data should acknowledge the original authors of the
structural data.