Information card for entry 2219565

Structure parameters

• Chemical name: Diaqua(2,5-di-4-pyridyl-1,3,4-thiadiazole-κN^2^)bis(thiocyanato-κN)nickel(II) dihydrate
• Formula: C26 H24 N10 Ni O4 S4
• Calculated formula: C26 H24 N10 Ni O4 S4
• SMILES: c1cc(cc[n]1[Ni](N=C=S)([OH2])([n]1ccc(cc1)c1nnc(c2ccncc2)s1)(N=C=S)[OH2])c1nnc(c2ccncc2)s1.O.O
• Title of publication: Diaqua(2,5-di-4-pyridyl-1,3,4-thiadiazole-κ<i>N</i>^2^)bis(thiocyanato-κ<i>N</i>)nickel(II) dihydrate
• Authors of publication: Yang, Ming-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: m1331
• a: 7.0555 ± 0.0011 Å
• b: 8.3034 ± 0.0013 Å
• c: 14.849 ± 0.002 Å
• α: 104.629 ± 0.002°
• β: 93.067 ± 0.002°
• γ: 112.228 ± 0.002°
• Cell volume: 768.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0894
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes