Information card for entry 4519379

Structure parameters

• Formula: C15 H14 Bi F3
• Calculated formula: C15 H14 Bi F3
• SMILES: [Bi](C(F)(F)F)(c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Stabilizing Effect of Pre-equilibria: A Trifluoromethyl Complex as a CF2 Reservoir in Catalytic Olefin Difluorocarbenation
• Authors of publication: Louis-Goff, Thomas; Trinh, Huu Vinh; Chen, Eileen; Rheingold, Arnold L.; Ehm, Christian; Hyvl, Jakub
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 3719 - 3730
• a: 17.435 ± 0.003 Å
• b: 9.004 ± 0.002 Å
• c: 18.23 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2861.8 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No