Information card for entry 2202217

Structure parameters

• Chemical name: N-[3,5-bis(trifluoromethyl)phenyl]-3-methoxysalicylaldimine
• Formula: C16 H11 F6 N O2
• Calculated formula: C16 H11 F6 N O2
• SMILES: COc1cccc(c1O)/C=N/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: <i>N</i>-[3,5-Bis(trifluoromethyl)phenyl]-3-methoxysalicylaldimine
• Authors of publication: Karadayı, Nevzat; Gözüyes̨il, Sanem; Güzel, Bilgehan; Kazak ,Canan; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o851 - o853
• a: 7.213 ± 0.0014 Å
• b: 29.196 ± 0.004 Å
• c: 7.887 ± 0.0016 Å
• α: 90°
• β: 116.14 ± 0.005°
• γ: 90°
• Cell volume: 1491 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes