Information card for entry 2016022

Structure parameters

• Chemical name: (<i>E</i>)-3'-[2-(1-pyrenyl)ethenyl]-2,2':5',2''-terthiophene
• Formula: C30 H18 S3
• Calculated formula: C30 H18 S3
• SMILES: c1csc(c1)c1sc(cc1/C=C/c1ccc2c3c1ccc1c3c(cc2)ccc1)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: 9.7382 ± 0.0011 Å
• b: 11.7143 ± 0.0012 Å
• c: 11.8447 ± 0.0012 Å
• α: 61.244 ± 0.008°
• β: 78.532 ± 0.008°
• γ: 72.307 ± 0.007°
• Cell volume: 1126.3 ± 0.2 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes