Information card for entry 2216780

Structure parameters

• Chemical name: Bis[2-(4-bromobenzyl)isoquinolinium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickel(II)
• Formula: C40 H26 Br2 N6 Ni S4
• Calculated formula: C40 H26 Br2 N6 Ni S4
• SMILES: [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.Brc1ccc(cc1)C[n+]1ccc2ccccc2c1.Brc1ccc(cc1)C[n+]1ccc2ccccc2c1
• Title of publication: Bis[2-(4-bromobenzyl)isoquinolinium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickel(II)
• Authors of publication: Ai-Qun Zhou; Jia-Rong Zhou; Chun-Lin Ni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m2980 - m2980
• a: 11.32 ± 0.004 Å
• b: 13.354 ± 0.005 Å
• c: 14.754 ± 0.005 Å
• α: 110.776 ± 0.007°
• β: 101.261 ± 0.006°
• γ: 97.88 ± 0.007°
• Cell volume: 1992.7 ± 1.2 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: 0.1198
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes