Information card for entry 4128451

Structure parameters

• Chemical name: ITIC-0F
• Formula: C96 H86 Br4 N4 O2 S4
• Calculated formula: C96 H86 Br4 N4 O2 S4
• Title of publication: Fluorination Effects on Indacenodithienothiophene Acceptor Packing and Electronic Structure, End-Group Redistribution, and Solar Cell Photovoltaic Response.
• Authors of publication: Aldrich, Thomas J.; Matta, Micaela; Zhu, Weigang; Swick, Steven M.; Stern, Charlotte L.; Schatz, George C.; Facchetti, Antonio; Melkonyan, Ferdinand S.; Marks, Tobin J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 7
• Pages of publication: 3274 - 3287
• a: 8.42 ± 0.006 Å
• b: 23.019 ± 0.017 Å
• c: 23.126 ± 0.017 Å
• α: 101.78 ± 0.01°
• β: 95.319 ± 0.01°
• γ: 91.105 ± 0.014°
• Cell volume: 4366 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1266
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.2792
• Weighted residual factors for all reflections included in the refinement: 0.3063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No