Information card for entry 4518758

Structure parameters

• Formula: C80 H71 N3 O9
• Calculated formula: C80 H71 N3 O9
• Title of publication: A Pyrrole-Bridged Bis(oxa[5]helicene)-Based Molecular Semiconductor for Efficient and Durable Perovskite Solar Cells: Microscopic Insights
• Authors of publication: Wei, Yuefang; Zheng, Aibin; Xie, Xinrui; Zhang, Jingfeng; He, Lifei; Wang, Peng
• Journal of publication: ACS Materials Letters
• Year of publication: 2021
• Pages of publication: 947 - 955
• a: 11.0437 ± 0.0005 Å
• b: 16.1591 ± 0.0007 Å
• c: 17.43 ± 0.0007 Å
• α: 90.558 ± 0.002°
• β: 93.66 ± 0.002°
• γ: 93.443 ± 0.002°
• Cell volume: 3098.3 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No