Information card for entry 2201009

Structure parameters

• Common name: Li(CF3SO3)(CH3CN)
• Chemical name: lithium triflate acetonitrile adduct
• Formula: C3 H3 F3 Li N O3 S
• Calculated formula: C3 H3 F3 Li N O3 S
• SMILES: [Li]1([N]#CC)OS(C(F)(F)F)(=[O][Li]2([N]#CC)OS(C(F)(F)F)(=[O]1)=O)=[O][Li]1([N]#CC)OS(C(F)(F)F)(=[O][Li]([N]#CC)OS(C(F)(F)F)(=[O]1)=[O]2)=O
• Title of publication: Lithium trifluoromethanesulfonate acetonitrile adduct
• Authors of publication: Brooks, Neil R.; Henderson, Wesley A.; Smyrl, William H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: m176 - m177
• a: 5.4814 ± 0.0011 Å
• b: 14.79 ± 0.003 Å
• c: 9.409 ± 0.002 Å
• α: 90°
• β: 90.064 ± 0.003°
• γ: 90°
• Cell volume: 762.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes