Information card for entry 4131241

Structure parameters

• Formula: C3 H12 Cu3 I3 N6 S3
• Calculated formula: C3 H12 Cu3 I3 N6 S3
• Title of publication: A Breakthrough Efficiency of 19.9% Obtained in Inverted Perovskite Solar Cells by Using an Efficient Trap State Passivator Cu(thiourea)I.
• Authors of publication: Ye, Senyun; Rao, Haixia; Zhao, Ziran; Zhang, Linjuan; Bao, Hongliang; Sun, Weihai; Li, Yunlong; Gu, Feidan; Wang, Jianqiang; Liu, Zhiwei; Bian, Zuqiang; Huang, Chunhui
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 22
• Pages of publication: 7504 - 7512
• a: 12.46018 ± 0.00013 Å
• b: 12.46018 ± 0.00013 Å
• c: 19.9836 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2686.91 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No