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Information card for entry 7206517
Preview
Coordinates | 7206517.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 3-hydroxybenzylalcohol Form I |
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Chemical name | 3-hydroxybenzylalcohol Form I |
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 | 8.1989 ± 0.0012 Å |
b | 11.5438 ± 0.0018 Å |
c | 14.516 ± 0.002 Å |
α | 113.323 ± 0.005° |
β | 90° |
γ | 90° |
Cell volume | 1261.6 ± 0.3 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 21/b 1 1 |
Hall space group symbol | -P 2xab |
Residual factor for all reflections | 0.1159 |
Residual factor for significantly intense reflections | 0.0504 |
Weighted residual factors for significantly intense reflections | 0.1037 |
Weighted residual factors for all reflections included in the refinement | 0.1215 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
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. |
7206517.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206517.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206517.cif |
28004 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7206516, 7206517, 7206518, 7206519 via cif-deposit CGI script. |
7206517.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.