Information card for entry 4002995

Structure parameters

• Formula: C14 H18 Br2 I4 N2 Pb
• Calculated formula: C14 H18 Br2 I4 N2 Pb
• Title of publication: Structures of (4-Y-C6H4CH2NH3)2PbI4 {Y = H, F, Cl, Br, I}: Tuning of Hybrid Organic Inorganic Perovskite Structures from Ruddlesden‒Popper to Dion‒Jacobson Limits
• Authors of publication: Tremblay, Marie-Hélène; Bacsa, John; Zhao, Boqin; Pulvirenti, Federico; Barlow, Stephen; Marder, Seth R.
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• Journal volume: 31
• Journal issue: 16
• Pages of publication: 6145
• a: 8.6061 ± 0.0001 Å
• b: 8.9116 ± 0.0001 Å
• c: 15.8703 ± 0.0002 Å
• α: 90°
• β: 95.141 ± 0.001°
• γ: 90°
• Cell volume: 1212.26 ± 0.02 ų
• Cell temperature: 104 ± 0.8 K
• Ambient diffraction temperature: 104 ± 0.8 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: 0.0267
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No