Information card for entry 2102784
Chemical name |
2,4-dihydroxybenzoic acid |
Formula |
C7 H6 O4 |
Calculated formula |
C7 H6 O4 |
Title of publication |
Structure and hydrogen bonding in 2,4-dihydroxybenzoic acid at 90, 100, 110 and 150K; a theoretical and single-crystal X-ray diffraction study |
Authors of publication |
Parkin, Andrew; Adam, Martin; Cooper, Richard I.; Middlemiss, Derek S.; Wilson, Chick C. |
Journal of publication |
Acta Crystallographica Section B |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
2 |
Pages of publication |
303 - 308 |
a |
3.6742 ± 0.0005 Å |
b |
22.341 ± 0.003 Å |
c |
8.0065 ± 0.001 Å |
α |
90° |
β |
99.567 ± 0.003° |
γ |
90° |
Cell volume |
648.08 ± 0.15 Å3 |
Cell temperature |
110 K |
Ambient diffraction temperature |
110 K |
Number of distinct elements |
3 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.1044 |
Residual factor for significantly intense reflections |
0.0508 |
Weighted residual factors for all reflections |
0.1226 |
Weighted residual factors for significantly intense reflections |
0.1046 |
Weighted residual factors for all reflections included in the refinement |
0.1226 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.9458 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2102784.html