Information card for entry 1559303

Structure parameters

• Formula: C87 H95 B2 Cl F10 O4 S4
• Calculated formula: C81 H90 B2 F10 O4 S4
• Title of publication: Boron(iii) β-diketonate-based small molecules for functional non-fullerene polymer solar cells and organic resistive memory devices
• Authors of publication: Li, Panpan; Liang, Quanbin; Hong, Eugene Yau-Hin; Chan, Chin-Yiu; Cheng, Yat-Hin; Leung, Ming-Yi; Chan, Mei-Yee; Low, Kam-Hung; Wu, Hongbin; Yam, Vivian Wing-Wah
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 48.916 ± 0.003 Å
• b: 48.916 ± 0.003 Å
• c: 13.7593 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 32923 ± 4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.1567
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.2642
• Weighted residual factors for all reflections included in the refinement: 0.3243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No