Information card for entry 4081670

Structure parameters

• Formula: C26 H40 F6 Li2 N4
• Calculated formula: C26 H40 F6 Li2 N4
• SMILES: [Li]12([N](C)(C)CC[N]1(C)C)[c]1(c(cccc1)C(F)(F)F)[Li]1([N](C)(C)CC[N]1(C)C)[c]12ccccc1C(F)(F)F
• Title of publication: Donor-Activated Lithiation and Sodiation of Trifluoromethylbenzene: Structural, Spectroscopic, and Theoretical Insights
• Authors of publication: Garden, Jennifer A.; Armstrong, David R.; Clegg, William; García-Alvarez, Joaquin; Hevia, Eva; Kennedy, Alan R.; Mulvey, Robert E.; Robertson, Stuart D.; Russo, Luca
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 19
• Pages of publication: 5481
• a: 14.9318 ± 0.0007 Å
• b: 12.8892 ± 0.0007 Å
• c: 16.7268 ± 0.0009 Å
• α: 90°
• β: 116.089 ± 0.007°
• γ: 90°
• Cell volume: 2891.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No