Information card for entry 7717591

Structure parameters

• Formula: C2 Br0.09 I2.91 N Pb
• Calculated formula: C2.0004 Br0.087 I2.913 N0.9996 Pb
• Title of publication: Fine tuning of optical band gap in mixed halide aziridinium lead perovskites
• Authors of publication: Kucheriv, Olesia I.; Haleliuk, Dmytro A.; Shova, Sergiu; Gural'skiy, Il'ya A.
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 6.33861 ± 0.00018 Å
• b: 6.33861 ± 0.00018 Å
• c: 6.33861 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 254.673 ± 0.013 ų
• Cell temperature: 250 ± 0.4 K
• Ambient diffraction temperature: 250.15 K
• Number of distinct elements: 5
• Space group number: 221
• Hermann-Mauguin space group symbol: P m -3 m
• Hall space group symbol: -P 4 2 3
• Residual factor for all reflections: 0.014
• Residual factor for significantly intense reflections: 0.014
• Weighted residual factors for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.0428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.25
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No