Information card for entry 2109085

Structure parameters

• Chemical name: iodoethane
• Formula: C2 H5 I
• Calculated formula: C2 H5 I
• SMILES: ICC
• Title of publication: Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study
• Authors of publication: Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 5.83962 ± 0.00016 Å
• b: 10.1442 ± 0.0003 Å
• c: 7.2368 ± 0.0002 Å
• α: 90°
• β: 102.705 ± 0.003°
• γ: 90°
• Cell volume: 418.2 ± 0.02 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0119
• Residual factor for significantly intense reflections: 0.0115
• Weighted residual factors for significantly intense reflections: 0.0253
• Weighted residual factors for all reflections included in the refinement: 0.0254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes