Information card for entry 4024631

Structure parameters

• Formula: C20 H14 S2
• Calculated formula: C20 H14 S2
• Title of publication: Conjugated Thiophene-Containing Oligoacenes Through Photocyclization: Bent Acenedithiophenes and a Thiahelicene
• Authors of publication: Agostino Pietrangelo; Brian O. Patrick; Mark J. MacLachlan; Michael O. Wolf
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4918 - 4926
• a: 8.5007 ± 0.0015 Å
• b: 5.7259 ± 0.0009 Å
• c: 15.333 ± 0.002 Å
• α: 90 ± 0.005°
• β: 96.413 ± 0.009°
• γ: 90 ± 0.005°
• Cell volume: 741.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No