Information card for entry 1546387

Structure parameters

• Formula: C52 H52.17 B6 F4 K6 N20 O8.01
• Calculated formula: C52 H52.178 B6 F4 K6 N20 O8.009
• 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: 41.3012 ± 0.0011 Å
• b: 8.4531 ± 0.0002 Å
• c: 46.0735 ± 0.0011 Å
• α: 90°
• β: 113.787 ± 0.001°
• γ: 90°
• Cell volume: 14718.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No