Information card for entry 7049019

Structure parameters

• Formula: C32 H12 B F24 Na
• Calculated formula: C32 H12 B F24 Na
• SMILES: c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Na+]
• Title of publication: Solvent-free anhydrous Li+, Na+ and K+ salts of [B(3,5-(CF3)2C6H3)4]−, [BArF4]−. Improved synthesis and solid-state structures
• Authors of publication: Martínez-Martínez, Antonio J.; Weller, Andrew S.
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 13.3508 ± 0.0002 Å
• b: 13.3508 ± 0.0002 Å
• c: 9.3819 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1672.27 ± 0.05 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No