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Information card for entry 7206518
Preview
| Coordinates | 7206518.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-hydroxybenzylalcohol Z' = 3 |
|---|---|
| Formula | C7 H8 O2 |
| Calculated formula | C7 H8 O2 |
| SMILES | c1(cc(ccc1)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 | 8.1867 ± 0.0011 Å |
| b | 17.19 ± 0.002 Å |
| c | 13.7935 ± 0.0018 Å |
| α | 90° |
| β | 101.432 ± 0.002° |
| γ | 90° |
| Cell volume | 1902.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0614 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180396 (current) | 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. |
7206518.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206518.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206518.cif |
| 28004 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7206516, 7206517, 7206518, 7206519 via cif-deposit CGI script. |
7206518.cif |
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Users of the data should acknowledge the original authors of the
structural data.