Information card for entry 4122053

Structure parameters

• Formula: C150 H138 Au2 B2 Cl4 F54 N2 O2 P2
• Calculated formula: C150 H138 Au2 B2 Cl4 F54 N2 O2 P2
• SMILES: [B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C12(CC3CC(C1)CC(C2)C3)[P]1([Au][N]2(c3ccc(OC)c(c4c([P](C56CC7CC(C5)CC(C6)C7)([Au][N]5(c6ccc(OC)c(c7c1ccc(c7)C(F)(F)F)c6)C[C@@H](C[C@@H](C5)C)C)C15CC6CC(C1)CC(C5)C6)ccc(c4)C(F)(F)F)c3)C[C@H](C[C@H](C2)C)C)C12CC3CC(C1)CC(C2)C3.C(CCl)Cl.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C(CCl)Cl
• 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: 43.3194 ± 0.0012 Å
• b: 16.5468 ± 0.0004 Å
• c: 26.151 ± 0.0007 Å
• α: 90°
• β: 126.807 ± 0.001°
• γ: 90°
• Cell volume: 15008.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No