Information card for entry 4128939

Structure parameters

• Formula: C16 H22 I4 N4 O4 Pb
• Calculated formula: C16 H22 I4 N4 O4 Pb
• Title of publication: (4NPEA)₂PbI₄ (4NPEA = 4-Nitrophenylethylammonium): Structural, NMR, and Optical Properties of a 3 ×3 Corrugated 2D Hybrid Perovskite.
• Authors of publication: Tremblay, Marie-Hélène; Thouin, Félix; Leisen, Johannes; Bacsa, John; Srimath Kandada, Ajay Ram; Hoffman, Justin M.; Kanatzidis, Mercouri G.; Mohite, Aditya D.; Silva, Carlos; Barlow, Stephen; Marder, Seth R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 11
• Pages of publication: 4521 - 4525
• a: 21.0976 ± 0.0004 Å
• b: 19.8255 ± 0.0003 Å
• c: 12.6149 ± 0.0002 Å
• α: 90°
• β: 98.2252 ± 0.0017°
• γ: 90°
• Cell volume: 5222.16 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0704
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No