Information card for entry 7120651

Structure parameters

• Formula: C18 H10 F17 N
• Calculated formula: C18 H10 F17 N
• SMILES: c1(c(c2c(cccc2)n1C)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)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: 7.192 ± 0.003 Å
• b: 9.755 ± 0.004 Å
• c: 14.736 ± 0.007 Å
• α: 83.238 ± 0.007°
• β: 76.919 ± 0.007°
• γ: 81.099 ± 0.007°
• Cell volume: 991.2 ± 0.7 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: 0.1324
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.2371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No