Information card for entry 7120648

Structure parameters

• Formula: C10 H11 F3 O3
• Calculated formula: C10 H11 F3 O3
• SMILES: c1(cc(cc(c1C(F)(F)F)OC)OC)OC
• 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: 9.7627 ± 0.0019 Å
• b: 10.491 ± 0.002 Å
• c: 20.351 ± 0.004 Å
• α: 90°
• β: 90.785 ± 0.003°
• γ: 90°
• Cell volume: 2084.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No