Information card for entry 2216365

Structure parameters

• Chemical name: Bis[1-(3,5-dibromobenzyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II)
• Formula: C32 H20 Br4 N6 Ni S4
• Calculated formula: C32 H20 Br4 N6 Ni S4
• SMILES: C1(=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N)C#N.c1(cc(cc(Br)c1)Br)C[n+]1ccccc1.c1(cc(cc(Br)c1)Br)C[n+]1ccccc1
• Title of publication: Bis[1-(3,5-dibromobenzyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II)
• Authors of publication: Quan-Bin Liao; Ming-Guo Liu; Chun-Lin Ni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m3003 - m3003
• a: 8.843 ± 0.003 Å
• b: 9.415 ± 0.003 Å
• c: 10.861 ± 0.004 Å
• α: 77.701 ± 0.005°
• β: 78.427 ± 0.006°
• γ: 84.221 ± 0.005°
• Cell volume: 863.9 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0753
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes