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Information card for entry 2021010
Preview
| Coordinates | 2021010.cif |
|---|---|
| Structure factors | 2021010.hkl |
| Original IUCr paper | HTML |
| Common name | 4-Bromo-2,6-bis(hydroxymethyl)anisole |
|---|---|
| Chemical name | [5-Bromo-3-(hydroxymethyl)-2-methoxyphenyl]methanol |
| Formula | C9 H11 Br O3 |
| Calculated formula | C9 H11 Br O3 |
| SMILES | Brc1cc(c(OC)c(c1)CO)CO |
| 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 | 13.1596 ± 0.0007 Å |
| b | 16.2514 ± 0.0009 Å |
| c | 4.4735 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 956.71 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0786 |
| Residual factor for significantly intense reflections | 0.0646 |
| Weighted residual factors for significantly intense reflections | 0.1744 |
| Weighted residual factors for all reflections included in the refinement | 0.1903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| 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. |
2021010.cif 2021010.hkl |
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Users of the data should acknowledge the original authors of the
structural data.