Information card for entry 7717594

Structure parameters

• Formula: C2 Br1.96 I1.04 N Pb
• Calculated formula: C2.0004 Br1.959 I1.041 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: 6.1096 ± 0.0001 Å
• b: 6.1096 ± 0.0001 Å
• c: 6.1096 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 228.054 ± 0.006 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 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: 0.0171
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No