Information card for entry 4128448

Structure parameters

• Chemical name: ITIC-6F
• Formula: C94 H76 F6 N4 O2 S4
• Calculated formula: C94 H76 F6 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: 8.3692 ± 0.0004 Å
• b: 15.4456 ± 0.0007 Å
• c: 18.9453 ± 0.001 Å
• α: 68.171 ± 0.003°
• β: 88.703 ± 0.004°
• γ: 77.059 ± 0.003°
• Cell volume: 2210.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.1367
• Residual factor for significantly intense reflections: 0.1234
• Weighted residual factors for significantly intense reflections: 0.3163
• Weighted residual factors for all reflections included in the refinement: 0.3243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No