Information card for entry 7714228

Structure parameters

• Chemical name: [C7H16N]PbBr2-233K
• Formula: C7 Br3 N Pb
• Calculated formula: C7 Br3 N Pb
• Title of publication: The halogen substitution strategy of inorganic skeletons triggers dielectric and band gap regulation of hybrid perovskites
• Authors of publication: Sun, Xiao-Tong; Zhang, Ying-Yu; Han, Yan; Wang, Xiao-Ping; Li, Jie; Li, Jun-Yi; Ni, Hao-Fei; Fu, Da-Wei; Zhang, Zhi-Xu
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 17.0361 ± 0.0008 Å
• b: 7.6699 ± 0.0003 Å
• c: 21.3038 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2783.7 ± 0.2 ų
• Cell temperature: 298.23 ± 0.1 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1511
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1858
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No