Information card for entry 7120650

Structure parameters

• Formula: C14 H10 F9 N
• Calculated formula: C14 H10 F9 N
• SMILES: c1(c(c2ccccc2n1C)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C
• Title of publication: A Vitamin B12 Derivative Catalyzed Electrochemical Trifluoromethylation and Perfluoroalkylation of Arenes and Heteroarenes in Organic Media
• Authors of publication: Hossain, Md. Jakir; Ono, Toshikazu; Wakiya, Kosuke; Hisaeda, Yoshio
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 7.024 ± 0.003 Å
• b: 8.522 ± 0.003 Å
• c: 23.918 ± 0.009 Å
• α: 90°
• β: 96.184 ± 0.006°
• γ: 90°
• Cell volume: 1423.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.095
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No