Information card for entry 4132063

Structure parameters

• Formula: C51 H52 Au Cl5 N2
• Calculated formula: C51 H52 Au Cl5 N2
• SMILES: C1(N(C=CN1c1c(cc(cc1[C@@H](c1ccccc1)C)C)[C@@H](c1ccccc1)C)c1c(cc(cc1[C@@H](c1ccccc1)C)C)[C@@H](c1ccccc1)C)=[Au]Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Nickel-Catalyzed Enantioselective Pyridone C-H Functionalizations Enabled by a Bulky N-Heterocyclic Carbene Ligand.
• Authors of publication: Diesel, Johannes; Finogenova, Anastasiia M.; Cramer, Nicolai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 13
• Pages of publication: 4489 - 4493
• a: 15.8368 ± 0.0006 Å
• b: 11.3047 ± 0.0003 Å
• c: 14.2276 ± 0.0005 Å
• α: 90°
• β: 114.29 ± 0.004°
• γ: 90°
• Cell volume: 2321.68 ± 0.15 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No