Information card for entry 4514923

Structure parameters

• Formula: C13 H38 I7 N3 Pb2
• Calculated formula: C13 H38 I7 N3 Pb2
• Title of publication: Incorporating Large A Cations into Lead Iodide Perovskite Cages: Relaxed Goldschmidt Tolerance Factor and Impact on Exciton-Phonon Interaction.
• Authors of publication: Fu, Yongping; Hautzinger, Matthew P.; Luo, Ziyu; Wang, Feifan; Pan, Dongxu; Aristov, Michael M.; Guzei, Ilia A.; Pan, Anlian; Zhu, Xiaoyang; Jin, Song
• Journal of publication: ACS central science
• Year of publication: 2019
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 1377 - 1386
• a: 45.146 ± 0.016 Å
• b: 8.814 ± 0.003 Å
• c: 8.695 ± 0.003 Å
• α: 90°
• β: 100.03 ± 0.005°
• γ: 90°
• Cell volume: 3407 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• 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: 0.0241
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No