Information card for entry 2209842

Structure parameters

• Chemical name: 3-Methyl-1-(1-phenylethyl)pyridinium bis(1,2-dicyanoethene-1,2-dithiolato)nickel(III)
• Formula: C22 H16 N5 Ni S4
• Calculated formula: C22 H16 N5 Ni S4
• SMILES: [Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[n+]1(cccc(c1)C)C(c1ccccc1)C
• Title of publication: 3-Methyl-1-(1-phenylethyl)pyridinium bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(III)
• Authors of publication: Chun-Lin Ni; Ming-Guo Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m1751 - m1753
• a: 7.006 ± 0.002 Å
• b: 14.897 ± 0.004 Å
• c: 23.997 ± 0.006 Å
• α: 79.96 ± 0.011°
• β: 81.661 ± 0.01°
• γ: 80.28 ± 0.011°
• Cell volume: 2413.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes