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Information card for entry 2020648
Preview
| Coordinates | 2020648.cif |
|---|---|
| Structure factors | 2020648.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis{1-[(benzotriazol-1-yl)methyl]-1<i>H</i>-imidazole-κ<i>N</i>^3^}dibromidozinc(II) |
|---|---|
| Formula | C20 H18 Br2 N10 Zn |
| Calculated formula | C20 H18 Br2 N10 Zn |
| SMILES | c1[n](ccn1Cn1c2ccccc2nn1)[Zn](Br)([n]1cn(cc1)Cn1c2ccccc2nn1)Br |
| Title of publication | Syntheses, structures and properties of two new isostructural zinc(II) complexes based on 1-[(benzotriazol-1-yl)methyl]-1<i>H</i>-imidazole |
| Authors of publication | Liu, Chun-Li; Wei, Xu; Huang, Qiu-Ying; Meng, Xiang-Ru |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 917 - 922 |
| a | 11.498 ± 0.002 Å |
| b | 11.715 ± 0.002 Å |
| c | 17.071 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2299.4 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0781 |
| Weighted residual factors for all reflections included in the refinement | 0.0822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187709 (current) | 2016-11-01 | cif/ hkl/ Adding structures of 2020648, 2020649 via cif-deposit CGI script. |
2020648.cif 2020648.hkl |
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Users of the data should acknowledge the original authors of the
structural data.