Information card for entry 7060936

Structure parameters

• Formula: C13 H16 Au Cl N2 O
• Calculated formula: C13 H16 Au Cl N2 O
• SMILES: [Au](Cl)=C1N(C=CN1CC(OC)c1ccccc1)C
• Title of publication: A green approach for A3-coupling reactions: an experimental and theoretical study on NHC silver and gold catalysts
• Authors of publication: Costabile, Chiara; Mariconda, Annaluisa; Sirignano, Marco; Crispini, Alessandra; Scarpelli, Francesca; Longo, Pasquale
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 39
• Pages of publication: 18509 - 18517
• a: 9.012 ± 0.003 Å
• b: 10.387 ± 0.004 Å
• c: 16.294 ± 0.005 Å
• α: 90°
• β: 105.724 ± 0.013°
• γ: 90°
• Cell volume: 1468.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0208
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections included in the refinement: 0.0391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No