Information card for entry 4519416

Structure parameters

• Chemical name: (E)-2-methoxy-6-(((4-(trifluoromethyl)phenyl)imino)methyl)phenol
• Formula: C17 H12 F N O
• Calculated formula: C17 H12 F N O
• SMILES: Fc1c(/N=C/c2c(O)ccc3ccccc23)cccc1
• Title of publication: Synthesis of Crystalline Fluoro-Functionalized Imines, Single Crystal Investigation, Hirshfeld Surface Analysis, and Theoretical Exploration.
• Authors of publication: Ashfaq, Muhammad; Khalid, Muhammad; Tahir, Muhammad Nawaz; Ali, Akbar; Arshad, Muhammad Nadeem; Asiri, Abdullah M.
• Journal of publication: ACS omega
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 9867 - 9878
• a: 7.1922 ± 0.0018 Å
• b: 7.5334 ± 0.0016 Å
• c: 12.289 ± 0.003 Å
• α: 90°
• β: 100.816 ± 0.011°
• γ: 90°
• Cell volume: 654 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1139
• 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