Information card for entry 7158996

Structure parameters

• Formula: C12 H11 Br2 F3 N2 O
• Calculated formula: C12 H11 Br2 F3 N2 O
• SMILES: Brc1cc(cc(Br)c1)/C(=N\N1CCOCC1)C(F)(F)F
• Title of publication: Transition-metal-free electrochemical oxidative C(sp2)–H trifluoromethylation of aryl aldehyde hydrazones
• Authors of publication: Shi, Yuan; Wang, Kai; Ding, Yuxin; Xie, Yuanyuan
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 11.9638 ± 0.0004 Å
• b: 7.6176 ± 0.0002 Å
• c: 16.0976 ± 0.0006 Å
• α: 90°
• β: 111.574 ± 0.001°
• γ: 90°
• Cell volume: 1364.28 ± 0.08 ų
• Cell temperature: 169 ± 2 K
• Ambient diffraction temperature: 169 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No