Information card for entry 7131120

Structure parameters

• Formula: C H6 I P
• Calculated formula: C H6 I P
• SMILES: [I-].[PH3+]C
• Title of publication: Three-dimensional narrow-bandgap perovskite semiconductor ferroelectric methylphosphonium tin triiodide for potential photovoltaic application.
• Authors of publication: Zhang, Han-Yue; Xiong, Ren-Gen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 7
• Pages of publication: 920 - 923
• a: 4.7369 ± 0.0004 Å
• b: 6.5201 ± 0.0005 Å
• c: 8.0744 ± 0.0007 Å
• α: 90°
• β: 90.914 ± 0.008°
• γ: 90°
• Cell volume: 249.35 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No