Information card for entry 2020419

Structure parameters

• Chemical name: Bis[2,6-bis(trifluoromethyl)phenyl]fluoroborane
• Formula: C16 H6 B F13
• Calculated formula: C16 H6 B F13
• SMILES: B(F)(c1c(cccc1C(F)(F)F)C(F)(F)F)c1c(cccc1C(F)(F)F)C(F)(F)F
• Title of publication: Conformational studies on heteroleptic trifluoromethyl-substituted phenylboranes
• Authors of publication: Samigullin, Kamil; Soltani, Yashar; Lerner, Hans-Wolfram; Wagner, Matthias; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 189 - 197
• a: 12.9807 ± 0.0015 Å
• b: 9.2709 ± 0.0009 Å
• c: 15.269 ± 0.002 Å
• α: 90°
• β: 113.455 ± 0.009°
• γ: 90°
• Cell volume: 1685.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes