Information card for entry 7237998

Structure parameters

• Formula: C31.45 I8 N8 Pb2 S0.55
• Calculated formula: C31.44 I8 N8 Pb2 S0.56
• Title of publication: Phase transition, optical and dielectric properties regulated by anion-substitution in a homologous series of 2D hybrid organic‒inorganic perovskites
• Authors of publication: Wei, Wen-Juan; Li, Chao; Li, Lin-Sui; Tang, Yun-Zhi; Jiang, Xing-Xing; Lin, Zhe-Shuai
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 38
• Pages of publication: 11964
• a: 29.051 ± 0.002 Å
• b: 8.6982 ± 0.0006 Å
• c: 8.7096 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2200.8 ± 0.3 ų
• Cell temperature: 212 K
• Ambient diffraction temperature: 212.01 K
• Number of distinct elements: 5
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c e
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.291
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No