Information card for entry 4081671

Structure parameters

• Formula: C26 H40 F6 N4 Na2
• Calculated formula: C26 H40 F6 N4 Na2
• SMILES: [Na]1234([N](C)(C)CC[N]1(C)C)[c]1(c(cccc1)C([F]3)([F]1)F)[Na]135([N](C)(C)CC[N]3(C)C)[c]12ccccc1C([F]4)([F]5)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: 12.4249 ± 0.0006 Å
• b: 14.6166 ± 0.0005 Å
• c: 17.683 ± 0.0008 Å
• α: 90°
• β: 110.919 ± 0.005°
• γ: 90°
• Cell volume: 2999.7 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No