Information card for entry 4514463

Structure parameters

• Formula: C71 H11 N O2 S2
• Calculated formula: C71 H11 N O2 S2
• SMILES: S=C=S.O(C(=O)CC1(C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%14c%15c%16c%17c%18c%19c%20c%16c%14c%14c(c%11%10)c2c2c%14c%20c%10c(c%12c%11c(c%19%10)c%10c%18c(c%17c%13c9%15)c8c6c%10c5%11)c42)C137)c1ccncc1)CC
• Title of publication: Pyridine-Functionalized Fullerene Electron Transport Layer for Efficient Planar Perovskite Solar Cells.
• Authors of publication: Liu, Hao-Ran; Li, Shu-Hui; Deng, Lin-Long; Wang, Ze-Yu; Xing, Zhou; Rong, Xiang; Tian, Han-Rui; Li, Xin; Xie, Su-Yuan; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• Journal volume: 11
• Journal issue: 27
• Pages of publication: 23982 - 23989
• a: 10.0401 ± 0.0004 Å
• b: 23.4802 ± 0.0011 Å
• c: 16.1398 ± 0.0006 Å
• α: 90°
• β: 91.345 ± 0.004°
• γ: 90°
• Cell volume: 3803.8 ± 0.3 ų
• Cell temperature: 170.01 ± 0.1 K
• Ambient diffraction temperature: 170.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No