Information card for entry 8000281

Structure parameters

• Formula: C25 H13 B F4 N2 O2
• Calculated formula: C25 H13 B F4 N2 O2
• Title of publication: Effect of H- and J-Aggregation on the Photophysical and Voltage Loss of Boron Dipyrromethene Small Molecules in Vacuum-Deposited Organic Solar Cells.
• Authors of publication: Li, Tian-Yi; Benduhn, Johannes; Qiao, Zhi; Liu, Yuan; Li, Yue; Shivhare, Rishi; Jaiser, Frank; Wang, Pei; Ma, Jie; Zeika, Olaf; Neher, Dieter; Mannsfeld, Stefan C. B.; Ma, Zaifei; Vandewal, Koen; Leo, Karl
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2019
• Pages of publication: 2684 - 2691
• a: 9.8223 ± 0.0006 Å
• b: 19.3229 ± 0.0002 Å
• c: 17.8964 ± 0.0011 Å
• α: 90°
• β: 144.97 ± 0.014°
• γ: 90°
• Cell volume: 1949.7 ± 0.7 ų
• Cell temperature: 100.1 ± 0.6 K
• Ambient diffraction temperature: 100.1 ± 0.6 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No