Information card for entry 2228107

Structure parameters

• Chemical name: 4-Cyano-1-(4-nitrobenzyl)pyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato- κ^2^<i>S</i>^4^,<i>S</i>^5^)nickelate(III)
• Formula: C19 H10 N3 Ni O2 S10
• Calculated formula: C19 H10 N3 Ni O2 S10
• SMILES: [Ni]12(Sc3sc(=S)sc3S2)Sc2sc(=S)sc2S1.O=N(=O)c1ccc(C[n+]2ccc(cc2)C#N)cc1
• Title of publication: 4-Cyano-1-(4-nitrobenzyl)pyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato-κ^2^<i>S</i>^4^,<i>S</i>^5^)nickelate(III)
• Authors of publication: Li, Kai-Hui; Lei, Qing-Duo; Mei, Chong-Zhen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m1311
• a: 8.4896 ± 0.0017 Å
• b: 25.789 ± 0.005 Å
• c: 12.043 ± 0.003 Å
• α: 90°
• β: 106.181 ± 0.003°
• γ: 90°
• Cell volume: 2532.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes