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Information card for entry 2109081
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| Coordinates | 2109081.cif |
|---|---|
| Structure factors | 2109081.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 | 5.2524 ± 0.0006 Å |
| b | 9.4479 ± 0.0012 Å |
| c | 6.535 ± 0.0006 Å |
| α | 90° |
| β | 100.664 ± 0.01° |
| γ | 90° |
| Cell volume | 318.69 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 2130000 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 | 0.0194 |
| Residual factor for significantly intense reflections | 0.0189 |
| Weighted residual factors for significantly intense reflections | 0.0518 |
| Weighted residual factors for all reflections included in the refinement | 0.0521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279168 (current) | 2022-11-10 | cif/ hkl/ Adding structures of 2109077, 2109078, 2109079, 2109080, 2109081, 2109082, 2109083, 2109084, 2109085, 2109086, 2109087, 2109088, 2109089, 2109090 via cif-deposit CGI script. |
2109081.cif 2109081.hkl |
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Users of the data should acknowledge the original authors of the
structural data.