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Information card for entry 7225006
Preview
| Coordinates | 7225006.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H12 Br2 N4 O Zn |
|---|---|
| Calculated formula | C13 H12 Br2 N4 O Zn |
| SMILES | [Zn]12(Br)(Br)[N](=C(c3[n]2cccc3)C)N=C(O1)c1cc[nH+]cc1 |
| 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 | 7.5331 ± 0.0009 Å |
| b | 7.832 ± 0.001 Å |
| c | 14.7352 ± 0.0018 Å |
| α | 93.269 ± 0.001° |
| β | 103.01 ± 0.001° |
| γ | 116.005 ± 0.001° |
| Cell volume | 749.16 ± 0.16 Å3 |
| Cell temperature | 132 ± 2 K |
| Ambient diffraction temperature | 132 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0283 |
| Residual factor for significantly intense reflections | 0.0217 |
| Weighted residual factors for significantly intense reflections | 0.0488 |
| Weighted residual factors for all reflections included in the refinement | 0.0508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185225 (current) | 2016-08-07 | cif/ Updating files of 7225002, 7225003, 7225004, 7225005, 7225006, 7225007, 7225008 Original log message: Adding full bibliography for 7225002--7225008.cif. |
7225006.cif |
| 182333 | 2016-04-28 | cif/ Adding structures of 7225002, 7225003, 7225004, 7225005, 7225006, 7225007, 7225008 via cif-deposit CGI script. |
7225006.cif |
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Users of the data should acknowledge the original authors of the
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