Information card for entry 2023298

Structure parameters

• Chemical name: 2-Iodoethylammonium iodide
• Formula: C2 H7 I2 N
• Calculated formula: C2 H7 I2 N
• SMILES: [I-].ICC[NH3+]
• Title of publication: Crystal structure and Hirshfeld surface analysis of the salt 2-iodoethylammonium iodide – a possible side product upon synthesis of hybrid perovskites
• Authors of publication: Petrosova, Hanna R.; Naumova, Dina D.; Golenya, Irina A.; Buta, Ildiko; Gural'skiy, Il'ya A.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 1226 - 1229
• a: 8.3073 ± 0.0007 Å
• b: 8.88 ± 0.0006 Å
• c: 9.3838 ± 0.0007 Å
• α: 90°
• β: 102.004 ± 0.007°
• γ: 90°
• Cell volume: 677.09 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• 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: 0.0537
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No