Information card for entry 2228678

Structure parameters

• Chemical name: Bis[1-(3-cyanobenzyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II)
• Formula: C34 H22 N8 Ni S4
• Calculated formula: C34 H22 N8 Ni S4
• SMILES: C(#N)c1cccc(c1)C[n+]1ccccc1.[Ni]12(SC(=C(C#N)S1)C#N)SC(=C(C#N)S2)C#N.C(#N)c1cccc(c1)C[n+]1ccccc1
• Title of publication: Bis[1-(3-cyanobenzyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II)
• Authors of publication: Xian, Hua; Duan, Hai-Bao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: m70
• a: 11.633 ± 0.003 Å
• b: 8.709 ± 0.002 Å
• c: 16.692 ± 0.004 Å
• α: 90°
• β: 91.278 ± 0.005°
• γ: 90°
• Cell volume: 1690.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes