Information card for entry 2016023

Structure parameters

• Chemical name: (<i>E</i>)-3'-[2-(3,4-dimethoxyphenyl)ethenyl]-2,2':5',2''-terthiophene
• Formula: C22 H18 O2 S3
• Calculated formula: C22 H18 O2 S3
• SMILES: COc1ccc(cc1OC)/C=C/c1cc(sc1c1cccs1)c1cccs1
• 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: 18.934 ± 0.001 Å
• b: 27.268 ± 0.005 Å
• c: 7.5192 ± 0.0007 Å
• α: 90°
• β: 91.84 ± 0.01°
• γ: 90°
• Cell volume: 3880.1 ± 0.8 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 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: 0.0648
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes