Information card for entry 7238000

Structure parameters

• Formula: C10.71 H24.71 I4 N2 Pb S1.29
• Calculated formula: C10.52 H18 I4 N2 Pb S1.48
• 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: 8.81 ± 0.002 Å
• b: 8.678 ± 0.0019 Å
• c: 28.972 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2215 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No