Information card for entry 2018220

Structure parameters

• Common name: 3,4,5-trimethoxybenzylidene-4-nitroaniline
• Chemical name: (<i>E</i>)-4-nitro-<i>N</i>-(3,4,5-trimethoxybenzylidene)aniline
• Formula: C16 H16 N2 O5
• Calculated formula: C16 H16 N2 O5
• SMILES: c1(cc(c(c(c1)OC)OC)OC)/C=N/c1ccc(cc1)N(=O)=O
• Title of publication: (<i>E</i>)-4-[2-(3,4,5-Trimethoxyphenyl)ethenyl]nitrobenzene and its `bridge-flipped' analogues
• Authors of publication: Collas, Alain; Blockhuys, Frank
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o364 - o369
• a: 7.215 ± 0.003 Å
• b: 14.429 ± 0.002 Å
• c: 14.595 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1519.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes