Information card for entry 4134351

Structure parameters

• Formula: C14 H18 Br2 I4 N2 Pb
• Calculated formula: C14 H18 Br2 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: 8.6328 ± 0.0002 Å
• b: 8.9483 ± 0.0002 Å
• c: 15.9326 ± 0.0004 Å
• α: 90°
• β: 95.5588 ± 0.0012°
• γ: 90°
• Cell volume: 1224.99 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No