Information card for entry 4003970

Structure parameters

• Formula: C22 H28 Br4 N2 Pb S4
• Calculated formula: C22 H28 Br4 N2 Pb S4
• Title of publication: Directing the Self-Assembly of Conjugated Organic Ammonium Cations in Low-Dimensional Perovskites by Halide Substitution
• Authors of publication: Denis, Paul-Henry; Mertens, Martijn; Van Gompel, Wouter T. M.; Van Hecke, Kristof; Ruttens, Bart; D’Haen, Jan; Lutsen, Laurence; Vanderzande, Dirk
• Journal of publication: Chemistry of Materials
• Year of publication: 2021
• a: 23.5063 ± 0.0005 Å
• b: 7.7046 ± 0.0002 Å
• c: 8.2879 ± 0.0002 Å
• α: 90°
• β: 91.33 ± 0.002°
• γ: 90°
• Cell volume: 1500.59 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0353
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No