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Information card for entry 2109083
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| Coordinates | 2109083.cif |
|---|---|
| Structure factors | 2109083.hkl |
| Original IUCr paper | HTML |
| Chemical name | bromoethane |
|---|---|
| Formula | C2 H5 Br |
| Calculated formula | C2 H5 Br |
| SMILES | BrCC |
| 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 | 5.107 ± 0.003 Å |
| b | 9.206 ± 0.007 Å |
| c | 6.285 ± 0.003 Å |
| α | 90° |
| β | 101.08 ± 0.06° |
| γ | 90° |
| Cell volume | 290 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 3870000 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 | 0.0747 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.129 |
| Weighted residual factors for all reflections included in the refinement | 0.1346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.226 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
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