Information card for entry 4119679

Structure parameters

• Formula: C13 H16 F3 N O2
• Calculated formula: C13 H16 F2.9985 N O2
• Title of publication: Electrophilicities of Benzaldehyde-Derived Iminium Ions: Quantification of the Electrophilic Activation of Aldehydes by Iminium Formation
• Authors of publication: Roland Appel; Saloua Chelli; Takahiro Tokuyasu; Konstantin Troshin; Herbert Mayr
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6579 - 6587
• a: 8.4884 ± 0.0002 Å
• b: 34.9745 ± 0.0009 Å
• c: 9.4939 ± 0.0003 Å
• α: 90°
• β: 102.233 ± 0.0013°
• γ: 90°
• Cell volume: 2754.53 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1138
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No