Information card for entry 4519378

Structure parameters

• Formula: C19 H21 Bi F3 N
• Calculated formula: C19 H21 Bi F3 N
• SMILES: [Bi]12([N](Cc3c2cccc3)(C(C)(C)C)Cc2c1cccc2)C(F)(F)F
• 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: 12.9594 ± 0.0006 Å
• b: 9.2852 ± 0.0005 Å
• c: 14.7567 ± 0.0009 Å
• α: 90°
• β: 91.483 ± 0.003°
• γ: 90°
• Cell volume: 1775.09 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No