Information card for entry 4516681

Structure parameters

• Common name: 1,1,1,2-tetrafluorohepta-2,5-diene
• Formula: C20 H18 F4
• Calculated formula: C20 H18 F4
• SMILES: FC(F)(F)/C(=C(\CC(=C\C)\C)c1ccc(cc1)c1ccccc1)F
• Title of publication: Nickel-Catalyzed Allylic C(sp3)‒F Bond Activation of Trifluoromethyl Groups via β-Fluorine Elimination: Synthesis of Difluoro-1,4-dienes
• Authors of publication: Ichitsuka, Tomohiro; Fujita, Takeshi; Ichikawa, Junji
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 5947
• a: 6.1162 ± 0.0019 Å
• b: 15.02 ± 0.005 Å
• c: 17.666 ± 0.006 Å
• α: 90°
• β: 96.537 ± 0.005°
• γ: 90°
• Cell volume: 1612.3 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No