Information card for entry 4507154

Structure parameters

• Formula: C54 H46 S2
• Calculated formula: C54 H46 S2
• 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: 19.4 ± 0.002 Å
• b: 5.059 ± 0.0006 Å
• c: 22.602 ± 0.003 Å
• α: 90°
• β: 102.273 ± 0.003°
• γ: 90°
• Cell volume: 2167.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1272
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No