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Information card for entry 2240871
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| Coordinates | 2240871.cif |
|---|---|
| Structure factors | 2240871.hkl |
| Original IUCr paper | HTML |
| Common name | 3-bromo-2-hydroxybenzonitrile |
|---|---|
| Chemical name | 3-Bromo-2-hydroxybenzonitrile |
| Formula | C7 H4 Br N O |
| Calculated formula | C7 H4 Br N O |
| Title of publication | Crystal structure of 3-bromo-2-hydroxybenzonitrile |
| Authors of publication | Dickinson, Sean R.; Müller, Peter; Tanski, Joseph M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o523 - o524 |
| a | 13.0171 ± 0.0007 Å |
| b | 3.8488 ± 0.0002 Å |
| c | 13.5989 ± 0.0007 Å |
| α | 90° |
| β | 96.062 ± 0.001° |
| γ | 90° |
| Cell volume | 677.5 ± 0.06 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0246 |
| Residual factor for significantly intense reflections | 0.0203 |
| Weighted residual factors for significantly intense reflections | 0.0474 |
| Weighted residual factors for all reflections included in the refinement | 0.0491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240871.cif 2240871.hkl |
| 139731 | 2015-06-28 | cif/ hkl/ Adding structures of 2240871 via cif-deposit CGI script. |
2240871.cif 2240871.hkl |
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Users of the data should acknowledge the original authors of the
structural data.