Information card for entry 2231060

Structure parameters

• Chemical name: <i>trans</i>-Diaquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole]nickel(II) bis(tetrafluoridoborate)
• Formula: C24 H20 B2 F8 N8 Ni O2 S2
• Calculated formula: C24 H20 B2 F8 N8 Ni O2 S2
• SMILES: [B](F)(F)(F)[F-].c12c3cccc[n]3[Ni]3([n]2nc(s1)c1ccccn1)([n]1c(c2[n]3nc(c3ccccn3)s2)cccc1)([OH2])[OH2].[B](F)(F)(F)[F-]
• Title of publication: <i>trans</i>-Diaquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole]nickel(II) bis(tetrafluoridoborate)
• Authors of publication: Bentiss, Fouad; Capet, Frédéric; Lagrenée, Michel; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m1052 - m1053
• a: 10.8164 ± 0.0015 Å
• b: 11.0126 ± 0.0013 Å
• c: 13.2333 ± 0.0016 Å
• α: 90°
• β: 101.455 ± 0.006°
• γ: 90°
• Cell volume: 1544.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes