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Information card for entry 2241834
Preview
| Coordinates | 2241834.cif |
|---|---|
| Structure factors | 2241834.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>trans</i>-Diaquabis(4-cyanobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)zinc(II) |
|---|---|
| Formula | C36 H40 N6 O8 Zn |
| Calculated formula | C36 H40 N6 O8 Zn |
| SMILES | [Zn]([n]1cccc(c1)C(=O)N(CC)CC)([n]1cccc(c1)C(=O)N(CC)CC)(OC(=O)c1ccc(cc1)C#N)(OC(=O)c1ccc(cc1)C#N)([OH2])[OH2] |
| Title of publication | Crystal structure of <i>trans</i>-diaquabis(4-cyanobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)zinc(II) |
| Authors of publication | Akduran, Nurcan; Necefoğlu, Hacali; Aydoğdu, Ömer; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 10 |
| Pages of publication | 1374 - 1376 |
| a | 7.4916 ± 0.0003 Å |
| b | 8.5915 ± 0.0003 Å |
| c | 15.0343 ± 0.0006 Å |
| α | 86.363 ± 0.003° |
| β | 75.894 ± 0.002° |
| γ | 74.39 ± 0.002° |
| Cell volume | 903.87 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0353 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
2241834.cif 2241834.hkl |
| 186176 | 2016-09-06 | cif/ hkl/ Adding structures of 2241834 via cif-deposit CGI script. |
2241834.cif 2241834.hkl |
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Users of the data should acknowledge the original authors of the
structural data.