Information card for entry 7213324

Structure parameters

• Formula: C12 H24 F6 N4 S2
• Calculated formula: C12 H24 F6 N4 S2
• SMILES: C(=[N+](C)C)(N(C)C)C(=[N+](C)C)N(C)C.[S-]C(F)(F)F.[S-]C(F)(F)F
• Title of publication: Synthesis, structure and reactivity of a trifluoromethyl sulfide anionic salt stabilized with tetrakis(dimethylamino)ethylene dication (TDAE2+)
• Authors of publication: Kolomeitsev, Alexander; Médebielle, Maurice; Kirsch, Peer; Lork, Enno; Röschenthaler, Gerd-Volker
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 14
• Pages of publication: 2183
• a: 14.34 ± 0.001 Å
• b: 11.781 ± 0.001 Å
• c: 22.032 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3722.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No