Information card for entry 1546401

Structure parameters

• Formula: C56 H32 B4 F28 K4 N12 O4
• Calculated formula: C56 H32 B4 F28 K4 N12 O4
• 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: 12.5972 ± 0.0007 Å
• b: 32.4417 ± 0.0017 Å
• c: 16.9137 ± 0.0009 Å
• α: 90°
• β: 92.82 ± 0.003°
• γ: 90°
• Cell volume: 6903.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1433
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No