Information card for entry 4320069

Structure parameters

• Formula: C8 H12 Ni S4
• Calculated formula: C8 H12 Ni S4
• SMILES: C1(=C(C)S[Ni]2(S1)SC(=C(C)S2)C)C
• Title of publication: Nickel Dithiolenes Revisited: Structures and Electron Distribution from Density Functional Theory for the Three-Member Electron-Transfer Series [Ni(S2C2Me2)2]0,1-,2-
• Authors of publication: Booyong S. Lim; Dmitry V. Fomitchev; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4257 - 4262
• a: 7.0386 ± 0.001 Å
• b: 7.1244 ± 0.001 Å
• c: 7.4151 ± 0.001 Å
• α: 114.702 ± 0.002°
• β: 117.385 ± 0.002°
• γ: 92.287 ± 0.002°
• Cell volume: 287.27 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No