Information card for entry 4024634

Structure parameters

• Formula: C30 H18 S2
• Calculated formula: C30 H18 S2
• SMILES: c12c3cc4c(c5c(cc4)cc(s5)c4ccccc4)cc3ccc2cc(s1)c1ccccc1
• 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: 20.836 ± 0.003 Å
• b: 7.2033 ± 0.001 Å
• c: 6.9755 ± 0.001 Å
• α: 90°
• β: 92.019 ± 0.002°
• γ: 90°
• Cell volume: 1046.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0688
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No