Information card for entry 4126373

Structure parameters

• Common name: cmh_sp_1027
• Formula: C70 H68 Au2 Cl2 F12 N6 O2
• Calculated formula: C70 H68 Au2 Cl2 F12 N6 O2
• SMILES: C(Nc1c(cc2c(c1c1c(c(cc3c1CCCC3)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(Nc1c(cccn1)OCC13CC4CC(C1)CC(C3)C4)=[Au]Cl)CCCC2)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(Nc1c(cccn1)OCC12CC3CC(C2)CC(C1)C3)=[Au]Cl
• Title of publication: Parameterization of Acyclic Diaminocarbene Ligands Applied to a Gold(I)-Catalyzed Enantioselective Tandem Rearrangement/Cyclization
• Authors of publication: Niemeyer, Zachary L.; Pindi, Suresh; Khrakovsky, Dimitri A.; Kuzniewski, Christian N.; Hong, Cynthia M.; Joyce, Leo A.; Sigman, Matthew S.; Toste, F. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 11.2332 ± 0.0015 Å
• b: 13.4974 ± 0.0018 Å
• c: 13.5685 ± 0.0018 Å
• α: 99.429 ± 0.003°
• β: 103.897 ± 0.002°
• γ: 101.439 ± 0.002°
• Cell volume: 1908.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No