Information card for entry 1508951

Structure parameters

• Formula: C22 H16 F4 N2 O2
• Calculated formula: C22 H16 F4 N2 O2
• SMILES: Fc1cc2oc(nc2cc1)c1c(OC(C)(C)C)c(F)c(F)c(F)c1c1ncccc1
• Title of publication: Palladium-Catalyzed Coupling of Polyfluorinated Arenes with Heteroarenes via C-F/C-H Activation.
• Authors of publication: Yu, Daohong; Lu, Long; Shen, Qilong
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 940 - 943
• a: 10.1388 ± 0.001 Å
• b: 10.3543 ± 0.0011 Å
• c: 10.8675 ± 0.0012 Å
• α: 98.858 ± 0.002°
• β: 115.501 ± 0.002°
• γ: 99.511 ± 0.002°
• Cell volume: 982.56 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No