Information card for entry 1573956

Structure parameters

• Formula: C16 H18 F4 I4 N8 Pb
• Calculated formula: C16 H18 F4 I4 N8 Pb
• SMILES: C(Cn1nc2c(cc(c(c2)F)F)n1)[NH3+].I[Pb](I)([I-])[I-].C(Cn1nc2c(cc(c(c2)F)F)n1)[NH3+]
• Title of publication: Structural rigidity, thermochromism and piezochromism of layered hybrid perovskites containing an interdigitated organic bilayer.
• Authors of publication: Maufort, Arthur; Van Landeghem, Melissa; Deutsch, Maxime; Banks, Peter; La Magna, Paola; Van Hecke, Kristof; Cerdá, Jesús; Lutsen, Laurence; Vanderzande, Dirk; Quarti, Claudio; Beljonne, David; Pillet, Sébastien; Vandewal, Koen; Van Gompel, Wouter T. M.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 5662 - 5675
• a: 12.9388 ± 0.0004 Å
• b: 30.291 ± 0.002 Å
• c: 6.6444 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2604.1 ± 0.2 ų
• Cell temperature: 300 ± 3 K
• Ambient diffraction temperature: 300 ± 3 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0189
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.0389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No