Information card for entry 7116290

Structure parameters

• Chemical name: 2-(4-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Formula: C12 H15 B Cl F O2
• Calculated formula: C12 H15 B Cl F O2
• SMILES: Clc1ccc(B2OC(C)(C(C)(O2)C)C)c(F)c1
• Title of publication: Regioselective electrophilic borylation of haloarenes.
• Authors of publication: Del Grosso, Alessandro; Ayuso Carrillo, Josue; Ingleson, Michael J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 14
• Pages of publication: 2878
• a: 13.8661 ± 0.0007 Å
• b: 7.502 ± 0.0004 Å
• c: 12.4291 ± 0.0008 Å
• α: 90°
• β: 92.422 ± 0.005°
• γ: 90°
• Cell volume: 1291.76 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0837
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No