Information card for entry 4119162

Structure parameters

• Formula: C15 H15 B F3 N O5 S
• Calculated formula: C15 H15 B F3 N O5 S
• Title of publication: Mechanistic Studies into Amine-Mediated Electrophilic Arene Borylation and Its Application in MIDA Boronate Synthesis
• Authors of publication: Viktor Bagutski; Alessandro Del Grosso; Josue Ayuso Carrillo; Ian A. Cade; Matthew D. Helm; James R. Lawson; Paul J. Singleton; Sophia A. Solomon; Tommaso Marcelli; Michael J. Ingleson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 474 - 487
• a: 25.828 ± 0.005 Å
• b: 11.176 ± 0.004 Å
• c: 25.728 ± 0.005 Å
• α: 90 ± 0.005°
• β: 109.39 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 7005 ± 3 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: 0.1267
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No