Information card for entry 2243500

Structure parameters

• Chemical name: 4-Methyl-2-({[4-(trifluoromethyl)phenyl]imino}methyl)phenol
• Formula: C15 H12 F3 N O
• Calculated formula: C15 H12 F3 N O
• SMILES: N(=C\c1c(O)ccc(c1)C)/c1ccc(C(F)(F)F)cc1
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT studies of 4-methyl-2-({[4-(trifluoromethyl)phenyl]imino}methyl)phenol
• Authors of publication: Faizi, Md. Serajul Haque; Cinar, Emine Berrin; Dogan, Onur Erman; Aydin, Alev Sema; Agar, Erbil; Dege, Necmi; Mashrai, Ashraf
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1325 - 1330
• a: 6.2592 ± 0.0005 Å
• b: 7.2229 ± 0.0006 Å
• c: 28.551 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1290.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1952
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes