Information card for entry 1551495

Structure parameters

• Formula: C15 H12 Br N
• Calculated formula: C15 H12 Br N
• SMILES: Brc1ccc(c2c3c(n(C)c2)cccc3)cc1
• Title of publication: Catalytic Au(I)/Au(III) Arylation with the Hemilabile MeDalphos Ligand: Unusual Selectivity for Electron-Rich Iodoarenes and Efficient Application to Indoles
• Authors of publication: Rodriguez, Jessica; Zeineddine, Abdallah; Sosa Carrizo, E. Daiann; Miqueu, Karinne; Saffon, Nathalie; Amgoune, Abderrahmane; Bourissou, Didier
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.0113 ± 0.0007 Å
• b: 10.6464 ± 0.0012 Å
• c: 16.842 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1257.2 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No