Information card for entry 2023361

Structure parameters

• Chemical name: Tris(2-iodoethylammonium) hexaiodidobismuthate(III)
• Formula: C6 H21 Bi I9 N3
• Calculated formula: C6 H21 Bi I9 N3
• SMILES: [Bi]([I-])([I-])([I-])(I)(I)I.ICC[NH3+].ICC[NH3+].ICC[NH3+]
• Title of publication: Crystal structure and Hirshfeld surface analysis of the organic–inorganic hybrid compound tris(2-iodoethylammonium) hexaiodidobismuthate(III)
• Authors of publication: Kucheriv, Olesia I.; Ovdenko, Valeriia M.; Kuzevanova, Iryna S.; Golenya, Irina A.; Gural'skiy, Il'ya A.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• a: 8.5014 ± 0.0002 Å
• b: 12.8233 ± 0.0003 Å
• c: 13.6364 ± 0.0003 Å
• α: 107.689 ± 0.002°
• β: 107.067 ± 0.002°
• γ: 92.749 ± 0.002°
• Cell volume: 1338.49 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No