Information card for entry 4119160

Structure parameters

• Formula: C24 H58 Al2 Cl6 N2 O4
• Calculated formula: C24 H58 Al2 Cl6 N2 O4
• SMILES: C([NH+](CC)CC)C.Cl[Al]12([O](C(C(C)(C)[OH]2)(C)C)[Al]2([O]1C(C(C)(C)[OH]2)(C)C)(Cl)Cl)Cl.[Cl-].C(C)[NH+](CC)CC.[Cl-]
• 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: 11.8521 ± 0.0004 Å
• b: 11.4984 ± 0.0004 Å
• c: 13.7899 ± 0.0005 Å
• α: 90°
• β: 104.612 ± 0.004°
• γ: 90°
• Cell volume: 1818.51 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0495
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No