Information card for entry 4119161

Structure parameters

• Formula: C14 H15 Al B Cl4 N O2
• Calculated formula: C14 H15 Al B Cl4 N O2
• SMILES: [Al](Cl)(Cl)(Cl)[Cl-].B1(Oc2c(cccc2)O1)c1ccc(cc1)[NH+](C)C
• 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: 6.9213 ± 0.0004 Å
• b: 7.6026 ± 0.0004 Å
• c: 17.3776 ± 0.001 Å
• α: 85.607 ± 0.005°
• β: 87.046 ± 0.005°
• γ: 80.595 ± 0.005°
• Cell volume: 898.76 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No