Information card for entry 4033310

Structure parameters

• Formula: C7 H7 F2 I
• Calculated formula: C7 H7 F2 I
• SMILES: [I](F)(F)c1ccc(cc1)C
• Title of publication: Deconstructing the Catalytic, Vicinal Difluorination of Alkenes: HF-Free Synthesis and Structural Study of p-TolIF2.
• Authors of publication: Sarie, Jérôme C; Thiehoff, Christian; Mudd, Richard J.; Daniliuc, Constantin G.; Kehr, Gerald; Gilmour, Ryan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 22
• Pages of publication: 11792 - 11798
• a: 17.9542 ± 0.0008 Å
• b: 11.5049 ± 0.0005 Å
• c: 7.3428 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1516.74 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.0399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No