Information card for entry 2226861

Structure parameters

• Chemical name: (<i>E</i>)-4-Bromo-<i>N</i>-(2,3,4-trimethoxybenzylidene)aniline
• Formula: C16 H16 Br N O3
• Calculated formula: C16 H16 Br N O3
• SMILES: Brc1ccc(/N=C/c2c(OC)c(OC)c(OC)cc2)cc1
• Title of publication: (<i>E</i>)-4-Bromo-<i>N</i>-(2,3,4-trimethoxybenzylidene)aniline
• Authors of publication: Fejfarová, Karla; Khalaji, Aliakbar Dehno; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2062
• a: 7.9103 ± 0.0003 Å
• b: 9.9902 ± 0.0004 Å
• c: 10.7821 ± 0.0003 Å
• α: 93.068 ± 0.003°
• β: 108.568 ± 0.003°
• γ: 109.679 ± 0.003°
• Cell volume: 748.1 ± 0.05 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.73
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes