Information card for entry 2241025
Chemical name |
[1,1':3',1''-Terphenyl]-2',3,3''-tricarboxylic acid |
Formula |
C21 H14 O6 |
Calculated formula |
C21 H14 O6 |
SMILES |
O=C(O)c1c(cccc1c1cc(ccc1)C(=O)O)c1cc(ccc1)C(=O)O |
Title of publication |
Crystal structure of [1,1':3',1''-terphenyl]-2',3,3''-tricarboxylic acid |
Authors of publication |
Decato, Daniel A.; Berryman, Orion B. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2015 |
Journal volume |
71 |
Journal issue |
9 |
Pages of publication |
o667 - o668 |
a |
23.1735 ± 0.0009 Å |
b |
7.248 ± 0.0002 Å |
c |
20.332 ± 0.0008 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
3415 ± 0.2 Å3 |
Cell temperature |
100 K |
Ambient diffraction temperature |
100 K |
Number of distinct elements |
3 |
Space group number |
29 |
Hermann-Mauguin space group symbol |
P c a 21 |
Hall space group symbol |
P 2c -2ac |
Residual factor for all reflections |
0.0427 |
Residual factor for significantly intense reflections |
0.0366 |
Weighted residual factors for significantly intense reflections |
0.0869 |
Weighted residual factors for all reflections included in the refinement |
0.0911 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.049 |
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/2241025.html