Information card for entry 2016024

Structure parameters

• Chemical name: (<i>E</i>,<i>E</i>)-1,4-bis[2-(2,2':5',2''-terthiophen-3'-yl)ethenyl]-2,5- dimethoxybenzene
• Formula: C36 H26 O2 S6
• Calculated formula: C36 H26 O2 S6
• SMILES: COc1cc(/C=C/c2cc(sc2c2cccs2)c2cccs2)c(cc1/C=C/c1cc(sc1c1cccs1)c1cccs1)OC
• Title of publication: Flip-type disorder in 3-substituted 2,2':5',2''-terthiophenes
• Authors of publication: Wagner, Paweł; Officer, David L.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o400 - o404
• a: 9.341 ± 0.001 Å
• b: 36.688 ± 0.003 Å
• c: 10.097 ± 0.002 Å
• α: 90°
• β: 115.36 ± 0.01°
• γ: 90°
• Cell volume: 3126.8 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1433
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes