Information card for entry 4003946

Structure parameters

• Formula: C28 H56 I10 N4 O8 Pb3
• Calculated formula: C28 H56 I10 N4 O8 Pb3
• 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: 8.9649 ± 0.0001 Å
• b: 23.2894 ± 0.0001 Å
• c: 14.0591 ± 0.0001 Å
• α: 90°
• β: 107.609 ± 0.001°
• γ: 90°
• Cell volume: 2797.82 ± 0.04 ų
• Cell temperature: 295.53 ± 0.11 K
• Ambient diffraction temperature: 295.53 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No