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Information card for entry 2242986
Preview
| Coordinates | 2242986.cif |
|---|---|
| Structure factors | 2242986.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-Diaqua[2,5-bis(pyridin-4-yl)-1,3,4-oxadiazole]\ dithiocyanatonickel(II) |
|---|---|
| Formula | C26 H20 N10 Ni O4 S2 |
| Calculated formula | C26 H20 N10 Ni O4 S2 |
| SMILES | [Ni]([OH2])([OH2])([n]1ccc(c2oc(nn2)c2ccncc2)cc1)([n]1ccc(c2oc(nn2)c2ccncc2)cc1)(N=C=S)N=C=S |
| Title of publication | Crystal structure, spectroscopic characterization and Hirshfeld surface analysis of <i>trans</i>-diaqua[2,5-bis(pyridin-4-yl)-1,3,4-oxadiazole]dithiocyanatonickel(II) |
| Authors of publication | Rhoufal, Ferdaousse; Bentiss, Fouad; Guesmi, Salaheddine; Ketatni, El Mostafa; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 7 |
| Pages of publication | 1046 - 1050 |
| a | 8.5395 ± 0.0007 Å |
| b | 20.7595 ± 0.0015 Å |
| c | 8.6686 ± 0.0006 Å |
| α | 90° |
| β | 108.908 ± 0.003° |
| γ | 90° |
| Cell volume | 1453.81 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0733 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216493 (current) | 2019-06-22 | cif/ hkl/ Adding structures of 2242986 via cif-deposit CGI script. |
2242986.cif 2242986.hkl |
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