Information card for entry 2243375

Structure parameters

• Chemical name: (<i>E</i>)-2,4-Di-<i>tert</i>-butyl-6-{[3-(trifluoromethyl)benzyl]iminomethyl}phenol
• Formula: C23 H28 F3 N O
• Calculated formula: C23 H28 F3 N O
• Title of publication: Crystal structure and DFT computational studies of (<i>E</i>)-2,4-di-<i>tert</i>-butyl-6-{[3-(trifluoromethyl)benzyl]iminomethyl}phenol
• Authors of publication: Kan Kaynar, Nihal; Tanak, Hasan; Macit, Mustafa; Özdemir, Namık
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 732 - 735
• a: 15.6783 ± 0.001 Å
• b: 15.788 ± 0.0014 Å
• c: 8.7054 ± 0.0005 Å
• α: 90°
• β: 91.217 ± 0.005°
• γ: 90°
• Cell volume: 2154.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.114
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes