Information card for entry 2233594

Structure parameters

• Chemical name: 4-Methoxy-3-(trifluoromethyl)aniline
• Formula: C8 H8 F3 N O
• Calculated formula: C8 H8 F3 N O
• SMILES: Nc1cc(C(F)(F)F)c(OC)cc1
• Title of publication: 4-Methoxy-3-(trifluoromethyl)aniline
• Authors of publication: He, Jian-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o377
• a: 5.414 ± 0.0011 Å
• b: 14.88 ± 0.003 Å
• c: 21.304 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1716.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes