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Information card for entry 7206516
Preview
Coordinates | 7206516.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-hydroxybenzylalcohol |
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Formula | C7 H8 O2 |
Calculated formula | C7 H8 O2 |
SMILES | c1(c(cccc1)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 | 14.0471 ± 0.0012 Å |
b | 5.3712 ± 0.0004 Å |
c | 8.5718 ± 0.0008 Å |
α | 90° |
β | 106.483 ± 0.003° |
γ | 90° |
Cell volume | 620.16 ± 0.09 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0679 |
Residual factor for significantly intense reflections | 0.0383 |
Weighted residual factors for significantly intense reflections | 0.0772 |
Weighted residual factors for all reflections included in the refinement | 0.0865 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
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. |
7206516.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206516.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206516.cif |
28004 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7206516, 7206517, 7206518, 7206519 via cif-deposit CGI script. |
7206516.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.