Information card for entry 2109087

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: 5.5767 ± 0.0013 Å
• b: 9.7073 ± 0.0006 Å
• c: 6.8424 ± 0.0003 Å
• α: 90°
• β: 102.262 ± 0.01°
• γ: 90°
• Cell volume: 361.96 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 1880000 kPa
• 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: 0.0268
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes