Information card for entry 1546400

Structure parameters

• Formula: C9 H2 B F3 K N3
• Calculated formula: C9 H2 B F3 K N3
• 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: 7.1368 ± 0.0004 Å
• b: 21.0081 ± 0.0011 Å
• c: 6.8083 ± 0.0003 Å
• α: 90°
• β: 90.83 ± 0.002°
• γ: 90°
• Cell volume: 1020.67 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0647
• 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: No