Information card for entry 2232476

Structure parameters

• Chemical name: 1-Butylpyridinium bis(1,2-dicyanoethene-1,2-dithiolato)nicklate(III)
• Formula: C17 H14 N5 Ni S4
• Calculated formula: C17 H14 N5 Ni S4
• SMILES: [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[n+]1(ccccc1)CCCC
• Title of publication: 1-Butylpyridinium bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(III)
• Authors of publication: Duan, Hai-Bao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: m1567
• a: 9.2764 ± 0.0011 Å
• b: 9.9863 ± 0.0011 Å
• c: 12.7115 ± 0.0015 Å
• α: 81.695 ± 0.009°
• β: 75.882 ± 0.01°
• γ: 64.48 ± 0.011°
• Cell volume: 1029.5 ± 0.2 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: 0.0465
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes