Information card for entry 4132061

Structure parameters

• Formula: C59 H52 Au Cl N2
• Calculated formula: C59 H52 Au Cl N2
• SMILES: C1(N(c2c3cccc4c3c(c2N1c1c(cc(cc1[C@H](C)c1ccccc1)C)[C@H](C)c1ccccc1)ccc4)c1c(cc(cc1[C@H](C)c1ccccc1)C)[C@H](C)c1ccccc1)=[Au]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: 17.77519 ± 0.00018 Å
• b: 19.4896 ± 0.0002 Å
• c: 16.16113 ± 0.00019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5598.72 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No