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Information card for entry 7206519
Preview
| Coordinates | 7206519.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-hydroxybenzylalcohol |
|---|---|
| Formula | C7 H8 O2 |
| Calculated formula | C7 H8 O2 |
| SMILES | c1(ccc(cc1)O)CO |
| Title of publication | OHphenol⋯OHalcohol hydrogen-bonding as the preferred hydrogen-bonded interaction in the crystal structures of three isomers of methylolphenol: analysis of hydrogen-bonding interactions in phenol and alcohol containing molecules |
| Authors of publication | Lemmerer, Andreas; Esterhuysen, Catharine |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 19 |
| Pages of publication | 5773 |
| a | 9.448 ± 0.007 Å |
| b | 10.894 ± 0.008 Å |
| c | 5.873 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 604.5 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.062 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Weighted residual factors for all reflections included in the refinement | 0.13 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206519.cif |
| 180396 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/65. |
7206519.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206519.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206519.cif |
| 28004 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7206516, 7206517, 7206518, 7206519 via cif-deposit CGI script. |
7206519.cif |
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Users of the data should acknowledge the original authors of the
structural data.