Information card for entry 4127747

Structure parameters

• Formula: I2 Pb0.5
• Calculated formula: I2 Pb0.5
• Title of publication: Exciton Self-Trapping in Hybrid Lead Halides: Role of Halogen.
• Authors of publication: Gautier, Romain; Paris, Michael; Massuyeau, Florian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 32
• Pages of publication: 12619 - 12623
• a: 16.335 ± 0.002 Å
• b: 16.335 ± 0.002 Å
• c: 6.4559 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1722.6 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 2
• Space group number: 113
• Hermann-Mauguin space group symbol: P -4 21 m
• Hall space group symbol: P -4 2ab
• Residual factor for all reflections: 0.1846
• Residual factor for significantly intense reflections: 0.118
• Weighted residual factors for significantly intense reflections: 0.2876
• Weighted residual factors for all reflections included in the refinement: 0.3564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.309
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No