Information card for entry 2107271

Structure parameters

• Common name: 1,2-di(4-pyridyl)ethylene lead iodide
• Formula: C10 H18 I3 N O2 Pb S2
• Calculated formula: C10 H18 I3 N O2 Pb S2
• SMILES: O=S(C)C.[nH+]1ccc(cc1)/C=C/c1cc[nH+]cc1.O=S(C)C.[Pb]12[I][Pb]([I]1)([I]2)(I)(I)I.O=S(C)C.O=S(C)C
• 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: 15.0068 ± 0.0015 Å
• b: 16.9568 ± 0.0015 Å
• c: 8.1667 ± 0.0005 Å
• α: 90°
• β: 95.491 ± 0.009°
• γ: 90°
• Cell volume: 2068.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1531
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes