Information card for entry 2212896

Structure parameters

• Chemical name: 3-[3-(Trifluoromethyl)phenyliminomethyl]benzene-1,2-diol
• Formula: C14 H10 F3 N O2
• Calculated formula: C14 H10 F3 N O2
• SMILES: Oc1cccc(c1O)/C=N/c1cccc(c1)C(F)(F)F
• Title of publication: 3-[3-(Trifluoromethyl)phenyliminomethyl]benzene-1,2-diol
• Authors of publication: Shaukat Shuja; Saqib Ali; Auke Meetsma; Broker, Grant A.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1781 - o1782
• a: 16.2463 ± 0.0009 Å
• b: 4.7716 ± 0.0003 Å
• c: 16.9199 ± 0.0009 Å
• α: 90°
• β: 112.939 ± 0.001°
• γ: 90°
• Cell volume: 1207.92 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes