Information card for entry 4002842

Structure parameters

• Chemical name: 4,8-bis(5-(2-ethylhexyl)thiophen-2-yl)-benzo[1,2-d:4,5-d']bis(thiazole)
• Formula: C16 H20 N S2
• Calculated formula: C16 H18 N S2
• Title of publication: Intermediate-Sized Conjugated Donor Molecules for Organic Solar Cells: Comparison of Benzodithiophene and Benzobisthiazole-Based Cores
• Authors of publication: Zhang, Siyuan; Zhang, Junxiang; Abdelsamie, Maged; Shi, Qinqin; Zhang, Yadong; Parker, Timothy C.; Jucov, Evgheni V.; Timofeeva, Tatiana V.; Amassian, Aram; Bazan, Guillermo C.; Blakey, Simon B.; Barlow, Stephen; Marder, Seth R.
• Journal of publication: Chemistry of Materials
• Year of publication: 2017
• Journal volume: 29
• Journal issue: 18
• Pages of publication: 7880
• a: 6.213 ± 0.002 Å
• b: 9.183 ± 0.003 Å
• c: 14.383 ± 0.005 Å
• α: 94.287 ± 0.005°
• β: 100.125 ± 0.005°
• γ: 106.893 ± 0.005°
• Cell volume: 766 ± 0.4 ų
• Cell temperature: 273.1 K
• Ambient diffraction temperature: 273.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No