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Information card for entry 2242023
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| Coordinates | 2242023.cif |
|---|---|
| Structure factors | 2242023.hkl |
| Original IUCr paper | HTML |
| Common name | 5-Methylsalicylaldehyde |
|---|---|
| Chemical name | 2-Hydroxy-5-methylbenzaldehyde |
| Formula | C8 H8 O2 |
| Calculated formula | C8 H8 O2 |
| Title of publication | Planar <i>versus</i> non-planar: The important role of weak C—H···O hydrogen bonds in the crystal structure of 5-methylsalicylaldehyde |
| Authors of publication | Baisch, Ulrich; Scicluna, Marie Christine; Näther, Christian; Vella-Zarb, Liana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 155 - 158 |
| a | 8.3676 ± 0.0017 Å |
| b | 13.088 ± 0.003 Å |
| c | 6.4867 ± 0.0013 Å |
| α | 90° |
| β | 106.3 ± 0.03° |
| γ | 90° |
| Cell volume | 681.8 ± 0.3 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 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 | 0.0597 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1102 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190488 (current) | 2017-01-14 | cif/ hkl/ Adding structures of 2242023 via cif-deposit CGI script. |
2242023.cif 2242023.hkl |
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