Information card for entry 4310238

Structure parameters

• Formula: C40 H72 F6 N4 Ni S4
• Calculated formula: C40 H72 F6 N4 Ni S4
• SMILES: [Ni]12(SC(=C(S1)C(F)(F)F)C#N)SC(=C(S2)C#N)C(F)(F)F.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Between Ni(mnt)2 and Ni(tfd)2i Dithiolene Complexes: the Unsymmetrical 2-(Trifluoromethyl)acrylonitrile-1,2-dithiolate and Its Nickel Complexes
• Authors of publication: Olivier Jeannin; Jacques Delaunay; Frédéric Barrière; Marc Fourmigué
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9763 - 9770
• a: 15.1833 ± 0.0011 Å
• b: 21.88 ± 0.0014 Å
• c: 15.5033 ± 0.001 Å
• α: 90°
• β: 112.44 ± 0.007°
• γ: 90°
• Cell volume: 4760.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No