Information card for entry 4003947

Structure parameters

• Formula: C14 H28 I4 N2 O4 Pb
• Calculated formula: C14 H28 I4 N2 O4 Pb
• Title of publication: Revealing the Role of Bifunctional Molecules in Crystallizing Methylammonium Lead Iodide through Geometric Isomers
• Authors of publication: Zhang, Wenhao; Zhang, Weihua; Wang, Kai; Chu, Yanmeng; Du, Jiankang; Mei, Anyi; Rong, Yaoguang; Hu, Yue; Han, Hongwei
• Journal of publication: Chemistry of Materials
• Year of publication: 2021
• a: 35.928 ± 0.0017 Å
• b: 9.1976 ± 0.0004 Å
• c: 8.6505 ± 0.0004 Å
• α: 90°
• β: 102.027 ± 0.004°
• γ: 90°
• Cell volume: 2795.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No