Information card for entry 7236388

Structure parameters

• Formula: C90 H72 N4 O9 S2
• Calculated formula: C92.796 H73.204 N5 O10 S2
• Title of publication: A highly hindered bithiophene-functionalized dispiro-oxepine derivative as an efficient hole transporting material for perovskite solar cells
• Authors of publication: Rakstys, Kasparas; Paek, Sanghyun; Sohail, Muhammad; Gao, Peng; Cho, Kyung Taek; Gratia, Paul; Lee, Yonghui; Dahmen, Klaus H.; Nazeeruddin, Mohammad Khaja
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2016
• Journal volume: 4
• Journal issue: 47
• Pages of publication: 18259
• a: 25.4756 ± 0.0019 Å
• b: 16.5543 ± 0.0011 Å
• c: 19.534 ± 0.0013 Å
• α: 90°
• β: 107.428 ± 0.008°
• γ: 90°
• Cell volume: 7859.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.143
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2314
• Weighted residual factors for all reflections included in the refinement: 0.2758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No