Information card for entry 7211278

Structure parameters

• Formula: C22 H30 N3 Ni S4
• Calculated formula: C22 H30 N3 Ni S4
• SMILES: C1(=CS[Ni]2(S1)SC(=CS2)c1ccncc1)c1ccncc1.[N+](CC)(CC)(CC)CC
• Title of publication: Metal centered oxidation or ligand centered oxidation of metal dithiolene? Spectral, electrochemical and structural studies on a nickel-4-pyridine-1,2-dithiolate system.
• Authors of publication: Li, Xin-Yu; Sun, Yong-Gang; Huo, Peng; Shao, Ming-Yan; Ji, Shu-Fang; Zhu, Qin-Yu; Dai, Jie
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 4016 - 4023
• a: 19.838 ± 0.008 Å
• b: 8.085 ± 0.003 Å
• c: 17.795 ± 0.007 Å
• α: 90°
• β: 120.77 ± 0.007°
• γ: 90°
• Cell volume: 2452.4 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No