Information card for entry 7717593

Structure parameters

• Formula: C2 Br0.04 I2.96 N Pb
• Calculated formula: C2.0004 Br0.03 I2.97 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 (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1618 - 1624
• a: 6.3506 ± 0.0001 Å
• b: 6.3506 ± 0.0001 Å
• c: 6.3506 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 256.12 ± 0.007 ų
• Cell temperature: 250 ± 0.3 K
• Ambient diffraction temperature: 250 ± 0.3 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: 0.0302
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No