Information card for entry 4131609

Structure parameters

• Formula: C22 H19 F9 N2 O6 S
• Calculated formula: C22 H19 F9 N2 O6 S
• SMILES: c1(ccc(cc1)NC(=O)C(C)(C)C(=O)Nc1ccc(cc1)COC(C(F)(F)F)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Insights into the Mechanism of Anodic N-N Bond Formation by Dehydrogenative Coupling.
• Authors of publication: Gieshoff, Tile; Kehl, Anton; Schollmeyer, Dieter; Moeller, Kevin D.; Waldvogel, Siegfried R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 35
• Pages of publication: 12317 - 12324
• a: 10.0415 ± 0.0012 Å
• b: 10.4848 ± 0.0013 Å
• c: 14.889 ± 0.0016 Å
• α: 90.901 ± 0.009°
• β: 108.084 ± 0.009°
• γ: 116.848 ± 0.009°
• Cell volume: 1306.8 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.3263
• Residual factor for significantly intense reflections: 0.1821
• Weighted residual factors for significantly intense reflections: 0.4253
• Weighted residual factors for all reflections included in the refinement: 0.5386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No