Information card for entry 1517358

Structure parameters

• Common name: XPhosAu(MeCN)PF6
• Chemical name: (Acetonitrile)[2-dicyclohexylphosphino-2,4,6-triisopropylbiphenyl]gold(I) hexafluorophosphate
• Formula: C35 H52 Au F6 N P2
• Calculated formula: C35 H52 Au F6 N P2
• SMILES: [Au]([P](c1c(cccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C1CCCCC1)C1CCCCC1)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Electrostatic control of regioselectivity via ion pairing in a Au(i)-catalyzed rearrangement
• Authors of publication: Lau, Vivian M.; Gorin, Craig F.; Kanan, Matthew W.
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 4975
• a: 22.231 ± 0.003 Å
• b: 12.5844 ± 0.0017 Å
• c: 12.8929 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3607 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No