Information card for entry 4122054

Structure parameters

• Formula: C43 H56 Au Cl F3 N2 O P
• Calculated formula: C43 H56 Au Cl F3 N2 O P
• SMILES: [Au](Cl)[P](C12CC3CC(C1)CC(C2)C3)(C12CC3CC(C2)CC(C1)C3)c1ccc(cc1c1c(ccc(c1)N1C[C@@H](C[C@@H](C1)C)C)OC)C(F)(F)F.C(#N)C
• Title of publication: Soft propargylic deprotonation: designed ligand enables au-catalyzed isomerization of alkynes to 1,3-dienes.
• Authors of publication: Wang, Zhixun; Wang, Yanzhao; Zhang, Liming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 25
• Pages of publication: 8887 - 8890
• a: 12.5918 ± 0.0005 Å
• b: 13.5842 ± 0.0005 Å
• c: 13.9675 ± 0.0005 Å
• α: 107.425 ± 0.002°
• β: 92.766 ± 0.002°
• γ: 116.936 ± 0.002°
• Cell volume: 1984.13 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No