Information card for entry 4516751

Structure parameters

• Formula: C H6 Br3 N Pb
• Calculated formula: C0.9998 Br3 N0.9998 Pb
• Title of publication: High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties.
• Authors of publication: Jaffe, Adam; Lin, Yu; Beavers, Christine M.; Voss, Johannes; Mao, Wendy L.; Karunadasa, Hemamala I.
• Journal of publication: ACS central science
• Year of publication: 2016
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 201 - 209
• a: 5.9328 ± 0.0014 Å
• b: 5.9328 ± 0.0014 Å
• c: 5.9328 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 208.82 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0153
• Residual factor for significantly intense reflections: 0.0153
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.274
• Diffraction radiation wavelength: 0.7293 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No