Information card for entry 2240184

Structure parameters

• Chemical name: Bis[1-(4-bromobenzyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II)
• Formula: C32 H22 Br2 N6 Ni S4
• Calculated formula: C32 H22 Br2 N6 Ni S4
• SMILES: C1(=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N)C#N.Brc1ccc(cc1)C[n+]1ccccc1.c1(ccc(cc1)C[n+]1ccccc1)Br
• Title of publication: Crystal structure of bis[1-(4-bromobenzyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II)
• Authors of publication: Zeng, Dong; Yang, Shui-Bin; Tian, Zheng-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: m395 - m396
• a: 9.783 ± 0.002 Å
• b: 11.962 ± 0.003 Å
• c: 14.858 ± 0.003 Å
• α: 90°
• β: 97.385 ± 0.007°
• γ: 90°
• Cell volume: 1724.3 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes