Information card for entry 7711258

Structure parameters

• Formula: C12 H28 I3 N O6 Pb
• Calculated formula: C12 H28 I3 N O6 Pb
• Title of publication: Two-step thermotropic phase transition and dielectric relaxation in 1D supramolecular lead iodide perovskite [NH4@18-crown ether]PbI3
• Authors of publication: Xie, Yu-Xin; Yuan, Guo-Jun; Miao, Ji-Bin; Luan, Ye-Ting; Li, Li; Chen, Hong; Ren, Xiaoming
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 15.9339 ± 0.0007 Å
• b: 8.5831 ± 0.0003 Å
• c: 17.2046 ± 0.0008 Å
• α: 90°
• β: 96.483 ± 0.002°
• γ: 90°
• Cell volume: 2337.89 ± 0.17 ų
• Cell temperature: 323 ± 2 K
• Ambient diffraction temperature: 323 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No