Information card for entry 8000467

Structure parameters

• Common name: Bis[4-(Trifluoromethyl)benzylammonium] Lead(II) Tetraiodide; [4-(Trifluoromethyl)benzylammonium]2PbI4
• Chemical name: Bis{[4-(Trifluoromethyl)phenyl]methanammonium} Lead(II) Tetraiodide
• Formula: C16 H18 F6 I4 N2 Pb
• Calculated formula: C16 H18 F6 I4 N2 Pb
• Title of publication: Structural Distortion and Bandgap Increase of Two-Dimensional Perovskites Induced by Trifluoromethyl Substitution on Spacer Cations.
• Authors of publication: Wang, Pei-Xi; Najarian, Amin Morteza; Hao, Zhaomin; Johnston, Andrew; Voznyy, Oleksandr; Hoogland, Sjoerd; Sargent, Edward H.
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 23
• Pages of publication: 10144 - 10149
• a: 18.1441 ± 0.0013 Å
• b: 8.418 ± 0.0005 Å
• c: 8.6907 ± 0.0006 Å
• α: 90°
• β: 98.909 ± 0.002°
• γ: 90°
• Cell volume: 1311.38 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No