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Information card for entry 2108849
Preview
| Coordinates | 2108849.cif |
|---|---|
| Structure factors | 2108849.hkl |
| Original IUCr paper | HTML |
| Formula | C6 H3 Br3 |
|---|---|
| Calculated formula | C6 H3 Br3 |
| SMILES | c1(Br)c(Br)c(Br)ccc1 |
| Title of publication | Properties and interactions ‒ melting point of tribromobenzene isomers |
| Authors of publication | Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 4 |
| a | 12.7973 ± 0.0005 Å |
| b | 8.2623 ± 0.0003 Å |
| c | 15.4666 ± 0.0006 Å |
| α | 90° |
| β | 113.102 ± 0.005° |
| γ | 90° |
| Cell volume | 1504.22 ± 0.11 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| 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 | 0.042 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0515 |
| Weighted residual factors for all reflections included in the refinement | 0.0545 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267783 (current) | 2021-07-28 | cif/ hkl/ Adding structures of 2108847, 2108848, 2108849, 2108850, 2108851, 2108852, 2108853, 2108854, 2108855 via cif-deposit CGI script. |
2108849.cif 2108849.hkl |
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Users of the data should acknowledge the original authors of the
structural data.