Information card for entry 4002996

Structure parameters

• Formula: C14 H18 F2 I4 N2 Pb
• Calculated formula: C14 H18 F2 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: 8.69555 ± 0.00015 Å
• b: 9.24417 ± 0.00016 Å
• c: 27.5255 ± 0.0006 Å
• α: 90°
• β: 97.6029 ± 0.0019°
• γ: 90°
• Cell volume: 2193.13 ± 0.07 ų
• Cell temperature: 106 ± 6 K
• Ambient diffraction temperature: 106 ± 6 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No