Information card for entry 7063571

Structure parameters

• Formula: C16 H28 Br2 I6 N2 O2 Pb2
• Calculated formula: C16 H28 Br2 I6 N2 O2 Pb2
• Title of publication: Halogen engineering tuned band gap and structural phase transition in lead iodide hybrid perovskite semiconductor
• Authors of publication: Hu, Hui-Yi; Xu, Ya-Xin; Yuan, Shu-Ting; Ma, Jing-Yang; Xia, Guang; Shi, Shu-Ting; Zhou, Zi-Xiong; Yuan, Jin bin; Yu, Li-De
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• a: 17.9058 ± 0.001 Å
• b: 8.079 ± 0.0004 Å
• c: 23.1217 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3344.8 ± 0.3 ų
• Cell temperature: 286.9 ± 0.3 K
• Ambient diffraction temperature: 286.9 ± 0.3 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1972
• Weighted residual factors for all reflections included in the refinement: 0.2136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No