Information card for entry 2107272

Structure parameters

• Common name: imidazolium lead iodide
• Formula: C3 H5 I3 N2 Pb
• Calculated formula: C3 H5 I3 N2 Pb
• SMILES: [Pb]12([I][Pb]([I]1)[I]2)(I)(I)I.[nH]1cc[nH+]c1.[nH]1cc[nH+]c1
• 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: 15.5643 ± 0.0006 Å
• b: 15.5643 ± 0.0006 Å
• c: 8.0123 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1680.92 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.2107
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes