Information card for entry 2230721

Structure parameters

• Chemical name: Bis[1-(4-cyanobenzyl)pyrazinium] bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II)
• Formula: C32 H20 N10 Ni S4
• Calculated formula: C32 H20 N10 Ni S4
• SMILES: C1(=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N)C#N.c1(ccc(cc1)C[n+]1ccncc1)C#N.c1(ccc(cc1)C[n+]1ccncc1)C#N
• Title of publication: Bis[1-(4-cyanobenzyl)pyrazinium] bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II)
• Authors of publication: Zhang, Hui; Pei, Wen-Bo; Yu, Shan-Shan; Ren, Xiao-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m943
• a: 7.115 ± 0.003 Å
• b: 13.623 ± 0.006 Å
• c: 17.186 ± 0.008 Å
• α: 90°
• β: 101.671 ± 0.005°
• γ: 90°
• Cell volume: 1631.4 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0297
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes