Information card for entry 1556602

Structure parameters

• Formula: C80 H64 N32 S8 Zn4
• Calculated formula: C80 H64 N32 S8 Zn4
• SMILES: c1[n]2c3C(c4ccccc4)=[N]4[Zn]562([n]2cc7C(c8ccccc8)=[N]8N=C(N)S[Zn]9%108([n]7cc2C(c2ccccc2)=[N]5N=C(N)S6)[n]2cc5C(c6ccccc6)=[N]6N=C(N)S[Zn]786([n]5cc2C(c2ccccc2)=[N]9N=C(N)S%10)[n]2cc5C(c6ccccc6)=[N]6N=C(N)S[Zn]9%106([n]5cc2C(c2ccccc2)=[N]7N=C(N)S8)[n](c3)c1C(c1ccccc1)=[N]9N=C(N)S%10)SC(=N4)N
• Title of publication: [2 x 2] Molecular Grids of Ni(II) and Zn(II) with Redox-Active 1,4-Pyrazine-Bis(thiosemicarbazone) Ligands
• Authors of publication: Arefyeva, N.; Sandleben, A.; Krest, A.; Baumann, U.; Schafer, M.; Kempf, M.; Klein, A.
• Journal of publication: Inorganics
• Year of publication: 2018
• Journal volume: 6
• Pages of publication: 51
• a: 19.0949 ± 0.0011 Å
• b: 19.0949 ± 0.0011 Å
• c: 21.3112 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7770.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 97
• Hermann-Mauguin space group symbol: I 4 2 2
• Hall space group symbol: I 4 2
• Residual factor for all reflections: 0.2697
• Residual factor for significantly intense reflections: 0.1635
• Weighted residual factors for significantly intense reflections: 0.3885
• Weighted residual factors for all reflections included in the refinement: 0.443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No