Information card for entry 4507153

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: 9.453 ± 0.003 Å
• b: 23.472 ± 0.008 Å
• c: 10.814 ± 0.004 Å
• α: 90°
• β: 115.077 ± 0.006°
• γ: 90°
• Cell volume: 2173.2 ± 1.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.1493
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2171
• Weighted residual factors for all reflections included in the refinement: 0.2539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No