Information card for entry 7211280

Structure parameters

• Formula: C27 H33 N4 Ni O5 S5
• Calculated formula: C27 H33 N4 Ni O5 S5
• SMILES: [Ni]12(SC=C(S2)c2cc[nH+]cc2)SC(=CS1)c1cc[nH+]cc1.S(=O)(=O)(c1ccc(cc1)C)[O-].N(C=O)(C)C.N(C=O)(C)C
• 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: 9.049 ± 0.004 Å
• b: 11.691 ± 0.006 Å
• c: 14.982 ± 0.007 Å
• α: 90°
• β: 96.088 ± 0.009°
• γ: 90°
• Cell volume: 1576 ± 1.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No