Information card for entry 4507152

Structure parameters

• Formula: C42 H22 S2
• Calculated formula: C42 H22 S2
• SMILES: s1c2c(cc1C#Cc1ccccc1)c(c1sc(C#Cc3ccccc3)cc1c2C#Cc1ccccc1)C#Cc1ccccc1
• Title of publication: Benzo[1,2-b:4,5-b′]dithiophene-Based Cruciforms: Syntheses, Crystal Structures, and Charge Transport Properties
• Authors of publication: Wang, Shitao; Ren, Shendong; Xiong, Yu; Wang, Mao; Gao, Xike; Li, Hongxiang
• Journal of publication: ACS Applied Materials & Interfaces
• Year of publication: 2013
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 663
• a: 3.926 ± 0.002 Å
• b: 29.897 ± 0.015 Å
• c: 12.602 ± 0.007 Å
• α: 90°
• β: 96.092 ± 0.009°
• γ: 90°
• Cell volume: 1470.8 ± 1.3 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: 0.1002
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No