Information card for entry 4310239

Structure parameters

• Formula: C56 H40 F6 N2 Ni P2 S4
• Calculated formula: C56 H40 F6 N2 Ni P2 S4
• SMILES: c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.FC(F)(F)C1=C(S[Ni]2(S1)SC(=C(S2)C(F)(F)F)C#N)C#N.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 13.9167 ± 0.0016 Å
• b: 13.8219 ± 0.0011 Å
• c: 14.4331 ± 0.0015 Å
• α: 90°
• β: 110.824 ± 0.012°
• γ: 90°
• Cell volume: 2594.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1513
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No