Information card for entry 4127487

Structure parameters

• Formula: C35 H48 Au B Cl2 F7 N3 O5
• Calculated formula: C35 H48 Au B Cl2 F7 N3 O5
• SMILES: C([Au](c1ccc(cc1)N(=O)=O)(=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)[OH2])(F)(F)F.C(Cl)Cl.[B](F)(F)(F)[F-].O.O
• Title of publication: Mechanism of Photoredox-Initiated C-C and C-N Bond Formation by Arylation of IPrAu(I)-CF₃ and IPrAu(I)-Succinimide.
• Authors of publication: Kim, Suhong; Toste, F. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 10
• Pages of publication: 4308 - 4315
• a: 10.0952 ± 0.0002 Å
• b: 13.0588 ± 0.0003 Å
• c: 31.2002 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4113.16 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No