Information card for entry 2017172

Structure parameters

• Chemical name: (<i>E</i>,<i>E</i>)-1,4-bis(2,3,4-trimethoxyphenyl)buta-1,3-diene
• Formula: C22 H26 O6
• Calculated formula: C22 H26 O6
• SMILES: COc1c(/C=C/C=C/c2ccc(c(c2OC)OC)OC)ccc(c1OC)OC
• Title of publication: 1,2,3-Trimethoxy-4-[(<i>E</i>)-2-phenylvinyl]benzene and (<i>E</i>,<i>E</i>)-1,4-bis(2,3,4-trimethoxyphenyl)buta-1,3-diene
• Authors of publication: Sopková-de Oliveira Santos, Jana; Bazin, Marc-Antoine; Lohier, Jean-François; El Kihel, Laīla; Rault, Sylvain
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o311 - o313
• a: 10.2899 ± 0.0004 Å
• b: 7.0186 ± 0.0003 Å
• c: 13.9897 ± 0.0005 Å
• α: 90°
• β: 102.138 ± 0.002°
• γ: 90°
• Cell volume: 987.76 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes