Information card for entry 4507312
Chemical name |
3,4,5-trihydroxybenzoic acid |
Formula |
C7 H6 O5 |
Calculated formula |
C7 H6 O5 |
SMILES |
c1(cc(c(c(c1)O)O)O)C(=O)O |
Title of publication |
Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three Anhydrates, and over 20 Solvates. |
Authors of publication |
Braun, Doris E.; Bhardwaj, Rajni M.; Florence, Alastair J.; Tocher, Derek A.; Price, Sarah L. |
Journal of publication |
Crystal growth & design |
Year of publication |
2013 |
Journal volume |
13 |
Journal issue |
1 |
Pages of publication |
19 - 23 |
a |
25.685 ± 0.003 Å |
b |
4.9273 ± 0.0005 Å |
c |
11.2508 ± 0.0012 Å |
α |
90° |
β |
106.234 ± 0.002° |
γ |
90° |
Cell volume |
1367.1 ± 0.3 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
3 |
Space group number |
15 |
Hermann-Mauguin space group symbol |
C 1 2/c 1 |
Hall space group symbol |
-C 2yc |
Residual factor for all reflections |
0.0471 |
Residual factor for significantly intense reflections |
0.0356 |
Weighted residual factors for significantly intense reflections |
0.0923 |
Weighted residual factors for all reflections included in the refinement |
0.0953 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.106 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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The link is:
https://www.crystallography.net/4507312.html