Information card for entry 2107269

Structure parameters

• Common name: 1,2-bis(4-pyridyl)ethane lead iodide
• Formula: C7.47 H11.73 I3.2 N1.07 O1.07 Pb1.07 S1.07
• Calculated formula: C7.46667 H11.7333 I3.2 N1.06667 O1.06667 Pb1.06667 S1.06667
• Title of publication: Structural diversity in hybrid organic‒inorganic lead iodide materials
• Authors of publication: Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: 668 - 678
• a: 8.0519 ± 0.0001 Å
• b: 23.4398 ± 0.0003 Å
• c: 32.8901 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6207.51 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes