Information card for entry 4517724

Structure parameters

• Formula: C48 H36 N2 O4 S2
• Calculated formula: C48 H36 N2 O4 S2
• Title of publication: A Thioxanthenothioxanthene-based Hole Transporter with 2D Molecular Stacking for Efficient and Thermostable Perovskite Solar Cells
• Authors of publication: Zheng, Aibin; Ren, Ming; Zhang, Yuyan; Cai, Yaohang; Zhang, Jing; Yuan, Yi; Lei, Ming; Wang, Peng
• Journal of publication: ACS Materials Letters
• Year of publication: 2020
• Pages of publication: 691 - 698
• a: 12.6824 ± 0.0013 Å
• b: 12.3741 ± 0.0012 Å
• c: 12.1031 ± 0.0013 Å
• α: 90°
• β: 99.791 ± 0.006°
• γ: 90°
• Cell volume: 1871.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1051
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2182
• Weighted residual factors for all reflections included in the refinement: 0.2729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No