Information card for entry 1567880

Structure parameters

• Formula: C9 H29 Br7 N4 Pb2
• Calculated formula: C9 H29 Br7 N3 Pb2
• Title of publication: Room-temperature antiferroelectric in hybrid perovskite enables highly-efficient energy storage at low electric fields
• Authors of publication: Liu, Yi; Xu, Haojie; Liu, Xitao; Han, Shiguo; Guo, Wuqian; Ma, Yu; Fan, Qingshun; Hu, Xinxin; Sun, Zhihua; Luo, Junhua
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 5.9841 ± 0.0002 Å
• b: 5.9841 ± 0.0002 Å
• c: 38.4072 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1375.34 ± 0.09 ų
• Cell temperature: 310 ± 2 K
• Ambient diffraction temperature: 309.99 K
• Number of distinct elements: 5
• Space group number: 139
• Hermann-Mauguin space group symbol: I 4/m m m
• Hall space group symbol: -I 4 2
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No