Information card for entry 2211368

Structure parameters

• Chemical name: 3-[2-(anthracen-9-yl)ethenyl]thiophene
• Formula: C20 H14 S
• Calculated formula: C20 H14 S
• SMILES: c1scc(c1)/C=C/c1c2ccccc2cc2c1cccc2
• Title of publication: A flip-disorder in the structure of 3-[2-(anthracen-9-yl)ethenyl]thiophene
• Authors of publication: Wagner, Paweł; Officer, David L.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5745 - o5747
• a: 5.4991 ± 0.0009 Å
• b: 23.968 ± 0.004 Å
• c: 10.9768 ± 0.0018 Å
• α: 90°
• β: 98.478 ± 0.014°
• γ: 90°
• Cell volume: 1431 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• 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: 0.1262
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes