Information card for entry 2242986

Structure parameters

• 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 ų
• 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