Information card for entry 1546394

Structure parameters

• Formula: C12 H13 B F3 N4
• Calculated formula: C12 H12 B F3 N4
• SMILES: Fc1c(cc(F)c(F)c1)[B](C#N)(C#N)C#N.[NH+](C)(C)C
• Title of publication: Borylation of Fluorinated Arenes with the Boron-centred Nucleophile B(CN)32− ‒ a Unique Entry to Aryltricyanoborates
• Authors of publication: Landmann, Johannes; Hennig, Philipp T.; Ignat'ev, Nikolai; Finze, Maik
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 7.7462 ± 0.0005 Å
• b: 16.7938 ± 0.001 Å
• c: 10.8073 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1405.9 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 46
• Hermann-Mauguin space group symbol: I m a 2
• Hall space group symbol: I 2 -2a
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0686
• 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