Information card for entry 4128450

Structure parameters

• Chemical name: ITIC-0F:ITIC-4F cocrystal
• Formula: C189 H162 Br2 F4 N8 O4 S8
• Calculated formula: C189 H162 Br2 F4 N8 O4 S8
• 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: 15.467 ± 0.0005 Å
• b: 17.5307 ± 0.0007 Å
• c: 20.7381 ± 0.0008 Å
• α: 82.827 ± 0.003°
• β: 68.565 ± 0.002°
• γ: 80.934 ± 0.002°
• Cell volume: 5154.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1754
• Residual factor for significantly intense reflections: 0.1532
• Weighted residual factors for significantly intense reflections: 0.4224
• Weighted residual factors for all reflections included in the refinement: 0.4418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.773
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No