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Information card for entry 2108854
Preview
| Coordinates | 2108854.cif |
|---|---|
| Structure factors | 2108854.hkl |
| Original IUCr paper | HTML |
| Formula | C6 H3 Br3 |
|---|---|
| Calculated formula | C6 H3 Br3 |
| SMILES | c1(Br)cc(Br)cc(Br)c1 |
| 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 | 4.03673 ± 0.00014 Å |
| b | 13.4739 ± 0.0004 Å |
| c | 14.1499 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 769.62 ± 0.04 Å3 |
| Cell temperature | 200 ± 0.1 K |
| Ambient diffraction temperature | 200 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0264 |
| Residual factor for significantly intense reflections | 0.0216 |
| Weighted residual factors for significantly intense reflections | 0.036 |
| Weighted residual factors for all reflections included in the refinement | 0.037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| 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. |
2108854.cif 2108854.hkl |
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Users of the data should acknowledge the original authors of the
structural data.