Information card for entry 4067902

Structure parameters

• Formula: C13 H7 F4 N
• Calculated formula: C13 H7 F4 N
• SMILES: Fc1cc(F)c(F)c(c1F)/C=C/c1ccncc1
• Title of publication: Palladium-Catalyzed Cross-Coupling Reactions with Fluorinated Substrates: Mechanistic Insights into the Undesired Hydrodehalogenation of Aryl Halides
• Authors of publication: Orbach, Meital; Choudhury, Joyanta; Lahav, Michal; Zenkina, Olena V.; Diskin-Posner, Yael; Leitus, Gregory; Iron, Mark A.; van der Boom, Milko E.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 4
• Pages of publication: 1271
• a: 5.8681 ± 0.0012 Å
• b: 8.9177 ± 0.0018 Å
• c: 10.93 ± 0.002 Å
• α: 101.14 ± 0.03°
• β: 103.6 ± 0.03°
• γ: 100.34 ± 0.02°
• Cell volume: 530.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No