Information card for entry 4134815

Structure parameters

• Formula: C7 H22 Br7 N4 Pb2
• Calculated formula: C13 Br7 N Pb2
• Title of publication: Organic Cation Alloying on Intralayer A and Interlayer A' sites in 2D Hybrid Dion-Jacobson Lead Bromide Perovskites (A')(A)Pb₂Br₇.
• Authors of publication: Mao, Lingling; Guo, Peijun; Kepenekian, Mikaël; Spanopoulos, Ioannis; He, Yihui; Katan, Claudine; Even, Jacky; Schaller, Richard D.; Seshadri, Ram; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 8.4121 ± 0.0008 Å
• b: 8.4176 ± 0.0009 Å
• c: 15.9228 ± 0.0019 Å
• α: 90°
• β: 89.983 ± 0.004°
• γ: 90°
• Cell volume: 1127.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No