Information card for entry 4111060

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#N)C(F)(F)F)SC(=C(S2)C(F)(F)F)C#N.[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[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: 7.8764 ± 0.0011 Å
• b: 11.5708 ± 0.0016 Å
• c: 12.946 ± 0.0016 Å
• α: 74.955 ± 0.015°
• β: 83.431 ± 0.016°
• γ: 76.137 ± 0.016°
• Cell volume: 1104.5 ± 0.3 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 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: 0.1127
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No