Information card for entry 1554553

Structure parameters

• Formula: C12 H10 F3 N O6 Se
• Calculated formula: C12 H10 F3 N O6 Se
• SMILES: [Se](C(F)(F)F)(=C(C(=O)OC)C(=O)OC)c1ccc(N(=O)=O)cc1
• Title of publication: Trifluoromethyl-substituted selenium ylide: a broadly applicable electrophilic trifluoromethylating reagent
• Authors of publication: Ge, Hangming; Shen, Qilong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 2205
• a: 9.809 ± 0.008 Å
• b: 9.877 ± 0.008 Å
• c: 9.925 ± 0.008 Å
• α: 66.084 ± 0.014°
• β: 65.463 ± 0.014°
• γ: 64.347 ± 0.015°
• Cell volume: 758.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No