Information card for entry 1575388

Structure parameters

• Chemical name: [SAPD]PbI3
• Formula: C12 H11 I3 N2 O Pb
• Calculated formula: C12 H11 I3 N2 O Pb
• Title of publication: A low-dimensional ferrocenium lead-iodide perovskite ferroelastic with a narrow band gap.
• Authors of publication: Xu, Zhe-Kun; Wang, Zhong-Xia
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 81
• Pages of publication: 15810 - 15813
• a: 7.8102 ± 0.0002 Å
• b: 14.2865 ± 0.0004 Å
• c: 16.1155 ± 0.0004 Å
• α: 90°
• β: 100.552 ± 0.002°
• γ: 90°
• Cell volume: 1767.77 ± 0.08 ų
• Cell temperature: 172.91 ± 0.16 K
• Ambient diffraction temperature: 172.91 ± 0.16 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No