Information card for entry 1575387

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: 7.8475 ± 0.0003 Å
• b: 14.3845 ± 0.0006 Å
• c: 16.1929 ± 0.0006 Å
• α: 90°
• β: 100.385 ± 0.004°
• γ: 90°
• Cell volume: 1797.95 ± 0.12 ų
• Cell temperature: 297.98 ± 0.1 K
• Ambient diffraction temperature: 297.98 ± 0.1 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: 0.0358
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No