Information card for entry 4081672

Structure parameters

• Formula: C32 H54 F6 N6 Na2
• Calculated formula: C32 H54 F6 N6 Na2
• SMILES: [Na]1234([N](C)(C)CC[N]1(C)CC[N]2(C)C)[c]12c(cccc1)C(F)([F]3)[F][Na]132([c]24c(cccc2)C(F)(F)F)[N](C)(C)CC[N]1(C)CC[N]3(C)C
• 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: 9.3966 ± 0.0002 Å
• b: 13.8611 ± 0.0003 Å
• c: 14.2631 ± 0.0003 Å
• α: 90°
• β: 94.259 ± 0.002°
• γ: 90°
• Cell volume: 1852.6 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No