Information card for entry 2203454

Structure parameters

• Chemical name: Bis[1-(3-cyanobenzyl)-3-methylpyrazinium] bis(1,2-dicyanoethene-1,2-dithiolato)nickel(II)
• Formula: C34 H24 N10 Ni S4
• Calculated formula: C34 H24 N10 Ni S4
• SMILES: c1cnc(c[n+]1Cc1cc(ccc1)C#N)C.[Ni]12(SC(=C(C#N)S1)C#N)SC(=C(C#N)S2)C#N.c1cnc(c[n+]1Cc1cc(ccc1)C#N)C
• Title of publication: Bis[1-(3-cyanobenzyl)-3-methylpyrazinium] bis(1,2-dicyanoethene-1,2-dithiolato)nickel(II)
• Authors of publication: Tian, Zheng-Fang; Li, Yi-Zhi; Meng, Qing-Jin; Liu, San-Hui; Ji, Xing-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: m396 - m398
• a: 8.831 ± 0.002 Å
• b: 14.22 ± 0.002 Å
• c: 14.256 ± 0.002 Å
• α: 90°
• β: 103.1 ± 0.01°
• γ: 90°
• Cell volume: 1743.6 ± 0.5 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: 0.0589
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes