Information card for entry 2220814
Chemical name |
Biphenyl-3,3',4,4'-tetracarboxylic acid diydrate |
Formula |
C16 H14 O10 |
Calculated formula |
C16 H14 O10 |
SMILES |
OC(=O)c1cc(ccc1C(=O)O)c1ccc(c(c1)C(=O)O)C(=O)O.O.O |
Title of publication |
Biphenyl-3,3',4,4'-tetracarboxylic acid dihydrate |
Authors of publication |
Li, Fei; Wang, Wu-Wei; Ji, Xing; Cao, Chang-Chun; Zhu, Dong-Ya |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
2 |
Pages of publication |
o244 |
a |
5.5858 ± 0.0016 Å |
b |
6.6618 ± 0.0019 Å |
c |
11.086 ± 0.003 Å |
α |
93.126 ± 0.005° |
β |
91.404 ± 0.004° |
γ |
109.11 ± 0.004° |
Cell volume |
388.82 ± 0.19 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 2 K |
Number of distinct elements |
3 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0364 |
Residual factor for significantly intense reflections |
0.0328 |
Weighted residual factors for significantly intense reflections |
0.0862 |
Weighted residual factors for all reflections included in the refinement |
0.0898 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.084 |
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/2220814.html