Information card for entry 1555644

Structure parameters

• Formula: C20 H24 F4 N2 O2 Zn
• Calculated formula: C20 H26 F4 N2 O2 Zn
• SMILES: c1cc(ccc1C[NH]1CC[NH](Cc2ccc(cc2)OC)[Zn]1(C(F)F)C(F)F)OC
• Title of publication: Palladium-Catalyzed Negishi Cross-Coupling Reaction of Aryl Halides with (Difluoromethyl)zinc Reagent.
• Authors of publication: Aikawa, Kohsuke; Serizawa, Hiroki; Ishii, Koki; Mikami, Koichi
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 3690 - 3693
• a: 14.438 ± 0.0005 Å
• b: 8.4217 ± 0.0003 Å
• c: 17.3621 ± 0.0006 Å
• α: 90°
• β: 93.541 ± 0.002°
• γ: 90°
• Cell volume: 2107.07 ± 0.13 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No