Information card for entry 1508952

Structure parameters

• Formula: C18 H10 F2 N2 O
• Calculated formula: C18 H10 F2 N2 O
• SMILES: Fc1c(c2nc3ccccc3o2)c(c(F)cc1)c1ncccc1
• 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: 7.9035 ± 0.0006 Å
• b: 9.5259 ± 0.0008 Å
• c: 10.3445 ± 0.0008 Å
• α: 103.883 ± 0.002°
• β: 105.781 ± 0.002°
• γ: 98.414 ± 0.002°
• Cell volume: 708.66 ± 0.1 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: 0.0445
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No