Information card for entry 1576129

Structure parameters

• Formula: C16 H22 Br2 I4 N2 Pb
• Calculated formula: C16 H22 Br2 I4 N2 Pb
• Title of publication: Pressure-driven interconversion between Ruddlesden-Popper and Dion-Jacobson phases in two-dimensional hybrid perovskites <i>via</i> supramolecular interactions.
• Authors of publication: Gao, Feifei; Li, Xiang; Zhang, Ying; Qin, Yan; Song, Hai-Peng; Wu, Min; Zhang, Shuqi; Wang, Xu; Li, Wei; Wu, Xiang; Xu, Hui
• Journal of publication: Materials horizons
• Year of publication: 2025
• a: 16.305 ± 0.0003 Å
• b: 9.1766 ± 0.0002 Å
• c: 8.613 ± 0.0002 Å
• α: 90°
• β: 97.123 ± 0.002°
• γ: 90°
• Cell volume: 1278.77 ± 0.05 ų
• Cell temperature: 100.03 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0191
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.0406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No