Information card for entry 4119165

Structure parameters

• Formula: C9 H9 Cl3 Ga N
• Calculated formula: C9 H9 Cl3 Ga N
• SMILES: [Ga](Cl)(Cl)(Cl)[cH]1c[n+](c2c1cccc2)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: 13.3468 ± 0.0005 Å
• b: 13.1469 ± 0.0005 Å
• c: 13.1419 ± 0.0004 Å
• α: 90°
• β: 90.046 ± 0.003°
• γ: 90°
• Cell volume: 2306 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0348
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No