Information card for entry 7063569

Structure parameters

• Formula: C16 H30 Cl2 I6 N2 O2 Pb2
• Calculated formula: C16 H30 Cl2 I6 N2 O2 Pb2
• 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: 11.8334 ± 0.0005 Å
• b: 17.227 ± 0.0007 Å
• c: 8.0612 ± 0.0003 Å
• α: 90°
• β: 98.576 ± 0.004°
• γ: 90°
• Cell volume: 1624.93 ± 0.11 ų
• Cell temperature: 301.2 ± 0.1 K
• Ambient diffraction temperature: 301.2 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No