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Information card for entry 2241027
Preview
| Coordinates | 2241027.cif |
|---|---|
| Structure factors | 2241027.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | bis[2-(benzothiazol-2-yl)phenolato-κ^2^<i>N</i>,<i>O</i>]copper(II) |
|---|---|
| Formula | C26 H16 Cu N2 O2 S2 |
| Calculated formula | C26 H16 Cu N2 O2 S2 |
| SMILES | [Cu]12([n]3c4ccccc4sc3c3c(cccc3)O1)[n]1c3ccccc3sc1c1c(cccc1)O2 |
| Title of publication | Crystal structure of bis[2-(benzothiazol-2-yl)phenolato-κ^2^<i>N</i>,<i>O</i>]copper(II) |
| Authors of publication | Kim, Namhun; Kang, Sung Kwon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | m173 - m174 |
| a | 7.8177 ± 0.0017 Å |
| b | 21.195 ± 0.005 Å |
| c | 12.495 ± 0.003 Å |
| α | 90° |
| β | 91.077 ± 0.002° |
| γ | 90° |
| Cell volume | 2070 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.166 |
| Residual factor for significantly intense reflections | 0.0857 |
| Weighted residual factors for significantly intense reflections | 0.1942 |
| Weighted residual factors for all reflections included in the refinement | 0.2243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241027.cif 2241027.hkl |
| 181911 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241027.cif 2241027.hkl |
| 153589 | 2015-08-22 | cif/ hkl/ Adding structures of 2241027 via cif-deposit CGI script. |
2241027.cif 2241027.hkl |
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Users of the data should acknowledge the original authors of the
structural data.