Information card for entry 7714227

Structure parameters

• Chemical name: [C7H16N]PbI3-298K
• Formula: C7 I3 N Pb
• Calculated formula: C7 I3 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: 11.554 ± 0.003 Å
• b: 17.566 ± 0.004 Å
• c: 7.9189 ± 0.0016 Å
• α: 90°
• β: 101.329 ± 0.005°
• γ: 90°
• Cell volume: 1575.9 ± 0.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• 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: 0.1205
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No