Information card for entry 4134352

Structure parameters

• Formula: C14 H18 F2 I4 N2 Pb
• Calculated formula: C14 H18 F2 I4 N2 Pb
• Title of publication: Control of crystal symmetry breaking with halogen substituted benzylammonium in layered hybrid metal-halide perovskites.
• Authors of publication: Schmitt, Tanja; Bourelle, Sean; Tye, Nathaniel; Soavi, Giancarlo; Bond, Andrew D.; Feldmann, Sascha; Traore, Boubacar; Katan, Claudine; Even, Jacky; Dutton, Siân E; Deschler, Felix
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 8.7325 ± 0.0002 Å
• b: 9.2819 ± 0.0002 Å
• c: 27.724 ± 0.0006 Å
• α: 90°
• β: 97.7423 ± 0.0009°
• γ: 90°
• Cell volume: 2226.66 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.093
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No