Information card for entry 4085828

Structure parameters

• Formula: C8 H6 F3 N O
• Calculated formula: C8 H6 F3 N O
• SMILES: FC(F)(F)c1ccc(C(=O)N)cc1
• Title of publication: Phosphinoferrocene Ureas: Synthesis, Structural Characterization, and Catalytic Use in Palladium-Catalyzed Cyanation of Aryl Bromides
• Authors of publication: Škoch, Karel; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 1942
• a: 5.008 ± 0.002 Å
• b: 7.133 ± 0.003 Å
• c: 11.538 ± 0.004 Å
• α: 99.455 ± 0.013°
• β: 99.158 ± 0.014°
• γ: 101.021 ± 0.014°
• Cell volume: 391.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1191
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No