Information card for entry 1546399

Structure parameters

• Formula: C9 H3 B F2 K N3
• Calculated formula: C9 H3 B F2 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: 7.3664 ± 0.0011 Å
• b: 21.174 ± 0.003 Å
• c: 7.39 ± 0.0011 Å
• α: 90°
• β: 117.188 ± 0.004°
• γ: 90°
• Cell volume: 1025.3 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No