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Information card for entry 2241957
Preview
| Coordinates | 2241957.cif |
|---|---|
| Structure factors | 2241957.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>)cadmium |
|---|---|
| Formula | C36 H40 Cd N6 O8 |
| Calculated formula | C36 H40 Cd N6 O8 |
| SMILES | c1c[n]([Cd]([n]2cc(ccc2)C(=O)N(CC)CC)(OC(=O)c2ccc(cc2)C#N)(OC(=O)c2ccc(cc2)C#N)([OH2])[OH2])cc(c1)C(=O)N(CC)CC |
| 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>)cadmium |
| Authors of publication | Akduran, Nurcan; Sertçelik, Mustafa; Aydoğdu, Ömer; Necefoğlu, Hacali; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1827 - 1829 |
| a | 7.5125 ± 0.0002 Å |
| b | 8.6671 ± 0.0003 Å |
| c | 15.3079 ± 0.0005 Å |
| α | 86.198 ± 0.003° |
| β | 76.249 ± 0.004° |
| γ | 74.73 ± 0.003° |
| Cell volume | 933.97 ± 0.05 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 | 0.0279 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0662 |
| Weighted residual factors for all reflections included in the refinement | 0.0677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| 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. |
2241957.cif 2241957.hkl |
| 188578 | 2016-11-19 | cif/ hkl/ Adding structures of 2241957 via cif-deposit CGI script. |
2241957.cif 2241957.hkl |
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Users of the data should acknowledge the original authors of the
structural data.