Information card for entry 4319573

Structure parameters

• Common name: ((F4-Ni)TBA)
• Chemical name: ((C4H9)4-N)(Ni(F2-PDT)2)
• Formula: C26 H44 F4 N Ni S8
• Calculated formula: C26 H44 F4 N Ni S8
• SMILES: [Ni]12(SC3=C(S1)SCC(CS3)(F)F)SC1=C(S2)SCC(CS1)(F)F.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Stabilization of Isolated Mixed-Valence Trimers in a Novel Nickel Dithiolene Complex with CF2 Substituents
• Authors of publication: Olivier J. Dautel; Marc Fourmigué
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2083 - 2087
• a: 21.379 ± 0.004 Å
• b: 8.9702 ± 0.0018 Å
• c: 18.527 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3553 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.706
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No