Information card for entry 1552814

Structure parameters

• Formula: C31 H50 Br2 O S2
• Calculated formula: C31 H50 Br2 O S2
• SMILES: Brc1sc(c2sc(Br)cc2OCCCCCCCCCCC)c(CCCCCCCCCCCC)c1
• Title of publication: Enhancing Polymer Photovoltaic Performance via Optimized Intramolecular Ester-Based Noncovalent Sulfur···Oxygen Interactions
• Authors of publication: Chen, Jianhua; Liao, Qiaogan; Wang, Gang; Yan, Zhenglong; Wang, Hang; Wang, Yulun; Zhang, Xianhe; Tang, Yumin; Facchetti, Antonio; Marks, Tobin J.; Guo, Xugang
• Journal of publication: Macromolecules
• Year of publication: 2018
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 3874
• a: 5.5012 ± 0.0004 Å
• b: 7.6825 ± 0.0006 Å
• c: 38.85 ± 0.0017 Å
• α: 88.875 ± 0.005°
• β: 89.662 ± 0.005°
• γ: 72.188 ± 0.006°
• Cell volume: 1562.91 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1309
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.334
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No