Information card for entry 4003968

Structure parameters

• Formula: C44 H56 I10 N4 Pb3 S8
• Calculated formula: C44 H56 I10 N4 Pb3 S8
• 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: 19.2783 ± 0.0007 Å
• b: 21.3335 ± 0.0007 Å
• c: 8.4039 ± 0.0002 Å
• α: 90°
• β: 93.989 ± 0.003°
• γ: 90°
• Cell volume: 3447.93 ± 0.19 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: 0.1091
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.1995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No