Information card for entry 2236743

Structure parameters

• Chemical name: 4-Bromo-2-[(<i>E</i>)-{[4-nitro-2-(trifluoromethyl)phenyl]imino}methyl]phenol
• Formula: C14 H8 Br F3 N2 O3
• Calculated formula: C14 H8 Br F3 N2 O3
• SMILES: Brc1cc(c(O)cc1)/C=N/c1c(cc(N(=O)=O)cc1)C(F)(F)F
• Title of publication: 4-Bromo-2-[(<i>E</i>)-{[4-nitro-2-(trifluoromethyl)phenyl]imino}methyl]phenol
• Authors of publication: Akkurt, Mehmet; Kennedy, Alan R.; Mohamed, Shaaban K.; Abdelhamid, Antar A.; Miller, Gary J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3168
• a: 7.3596 ± 0.0005 Å
• b: 16.4625 ± 0.001 Å
• c: 11.2599 ± 0.0006 Å
• α: 90°
• β: 94.955 ± 0.005°
• γ: 90°
• Cell volume: 1359.12 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0895
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes