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Information card for entry 2021011
Preview
| Coordinates | 2021011.cif |
|---|---|
| Structure factors | 2021011.hkl |
| Original IUCr paper | HTML |
| Common name | 4-Bromo-2,6-bis(bromomethyl)anisole |
|---|---|
| Chemical name | 5-Bromo-1,3-bis(bromomethyl)-2-methoxybenzene |
| Formula | C9 H9 Br3 O |
| Calculated formula | C9 H9 Br3 O |
| SMILES | Brc1cc(c(OC)c(c1)CBr)CBr |
| Title of publication | Different supramolecular interactions mediated by Br atoms in the crystal structures of three anisole derivatives |
| Authors of publication | Nestler, Robert; Schwarzer, Anke; Gruber, Tobias |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| a | 33.315 ± 0.004 Å |
| b | 4.3913 ± 0.0003 Å |
| c | 15.9655 ± 0.0017 Å |
| α | 90° |
| β | 110.142 ± 0.008° |
| γ | 90° |
| Cell volume | 2192.8 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206450 (current) | 2018-02-15 | cif/ hkl/ Adding structures of 2021009, 2021010, 2021011 via cif-deposit CGI script. |
2021011.cif 2021011.hkl |
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Users of the data should acknowledge the original authors of the
structural data.