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Information card for entry 7225002
Preview
| Coordinates | 7225002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H12 N6 O S2 Zn |
|---|---|
| Calculated formula | C15 H12 N6 O S2 Zn |
| SMILES | [Zn]12(OC(=N[N]2=C(C)c2[n]1cccc2)c1cc[nH+]cc1)(N=C=S)N=C=S |
| Title of publication | Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of Zn(ii) and Cd(ii) complexes based on isonicotinoylhydrazone ligand |
| Authors of publication | Afkhami, Farhad Akbari; Khandar, Ali Akbar; Mahmoudi, Ghodrat; Maniukiewicz, Waldemar; Lipkowski, Janusz; White, Jonathan M.; Waterman, Rory; García-Granda, Santiago; Zangrando, Ennio; Bauzá, Antonio; Frontera, Antonio |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 24 |
| Pages of publication | 4587 |
| a | 8.522 ± 0.0002 Å |
| b | 15.459 ± 0.0001 Å |
| c | 15.7009 ± 0.0002 Å |
| α | 90° |
| β | 122.166 ± 0.001° |
| γ | 90° |
| Cell volume | 1750.97 ± 0.05 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.0357 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0662 |
| Weighted residual factors for all reflections included in the refinement | 0.0697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7225002.cif |
| 185225 | 2016-08-07 | cif/ Updating files of 7225002, 7225003, 7225004, 7225005, 7225006, 7225007, 7225008 Original log message: Adding full bibliography for 7225002--7225008.cif. |
7225002.cif |
| 182333 | 2016-04-28 | cif/ Adding structures of 7225002, 7225003, 7225004, 7225005, 7225006, 7225007, 7225008 via cif-deposit CGI script. |
7225002.cif |
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Users of the data should acknowledge the original authors of the
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