Information card for entry 2208810

Structure parameters

• Chemical name: 2-Amino-1-(4-chlorobenzyl)pyridinium bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(III)
• Formula: C20 H12 Cl N6 Ni S4
• Calculated formula: C20 H12 Cl N6 Ni S4
• SMILES: [Ni]12(SC(=C(S1)C#N)C#N)SC(C#N)=C(S2)C#N.Clc1ccc(C[n+]2c(N)cccc2)cc1
• Title of publication: 2-Amino-1-(4-chlorobenzyl)pyridinium bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(III)
• Authors of publication: Ming-Guo Liu; Chun-Lin Ni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m1114 - m1116
• a: 6.891 ± 0.001 Å
• b: 10.629 ± 0.002 Å
• c: 16.378 ± 0.003 Å
• α: 104.85 ± 0.01°
• β: 96.38 ± 0.01°
• γ: 96.66 ± 0.01°
• Cell volume: 1139.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes