Information card for entry 2016021

Structure parameters

• Chemical name: (<i>E</i>)-3'-[2-(anthracen-9-yl)ethenyl]-2,2':5',2''-terthiophene
• Formula: C28 H18 S3
• Calculated formula: C28 H18 S3
• SMILES: c1csc(c1)c1sc(cc1/C=C/c1c2ccccc2cc2c1cccc2)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: 9.7668 ± 0.0008 Å
• b: 10.8005 ± 0.0009 Å
• c: 12.0272 ± 0.001 Å
• α: 68.417 ± 0.005°
• β: 68.415 ± 0.005°
• γ: 84.837 ± 0.006°
• Cell volume: 1095.51 ± 0.17 ų
• Cell temperature: 153 ± 2 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: 0.084
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes