Information card for entry 7063570

Structure parameters

• Formula: C8 H15 I4 N O Pb
• Calculated formula: C8 H15 I4 N O Pb
• Title of publication: Halogen engineering tuned band gap and structural phase transition in lead iodide hybrid perovskite semiconductors
• 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: 2025
• Journal volume: 49
• Journal issue: 2
• Pages of publication: 600 - 604
• a: 8.0496 ± 0.0004 Å
• b: 9.9774 ± 0.0005 Å
• c: 21.0802 ± 0.0013 Å
• α: 90°
• β: 94.908 ± 0.005°
• γ: 90°
• Cell volume: 1686.83 ± 0.16 ų
• Cell temperature: 301.18 ± 0.1 K
• Ambient diffraction temperature: 301.18 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No