Information card for entry 4111061

Structure parameters

• Common name: Cp2Fe,Ni(tfadt)2
• Formula: C18 H10 F6 Fe N2 Ni S4
• Calculated formula: C18 H10 F6 Fe N2 Ni S4
• SMILES: [Ni]12(SC(=C(S1)C(F)(F)F)C#N)SC(=C(S2)C#N)C(F)(F)F.[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Order-Disorder Transition Coupled with Magnetic Bistability in the Ferricinium Salt of a Radical Nickel Dithiolene Complex
• Authors of publication: Olivier Jeannin; Rodolphe Clérac; Marc Fourmigué
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14649 - 14656
• a: 12.237 ± 0.003 Å
• b: 12.877 ± 0.002 Å
• c: 14.957 ± 0.003 Å
• α: 77.67 ± 0.02°
• β: 70.47 ± 0.02°
• γ: 79.62 ± 0.02°
• Cell volume: 2154.8 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1929
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.2365
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No