Information card for entry 2242638
Chemical name |
3,6-Dihydroxy-4,5-dimethylbenzene-1,2-dicarbaldehyde |
Formula |
C10 H10 O4 |
Calculated formula |
C10 H10 O4 |
SMILES |
Oc1c(c(c(O)c(C=O)c1C=O)C)C |
Title of publication |
Crystal structure of 3,6-dihydroxy-4,5-dimethylbenzene-1,2-dicarbaldehyde |
Authors of publication |
Yamazaki, Shu; Nishiyama, Kazuki; Yagi, Shiomi; Haraguchi, Tomoyuki; Akitsu, Takashiro |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2018 |
Journal volume |
74 |
Journal issue |
10 |
Pages of publication |
1424 - 1426 |
a |
5.251 ± 0.002 Å |
b |
6.317 ± 0.002 Å |
c |
12.999 ± 0.005 Å |
α |
90° |
β |
91.643 ± 0.004° |
γ |
90° |
Cell volume |
431 ± 0.3 Å3 |
Cell temperature |
100 K |
Ambient diffraction temperature |
100 K |
Number of distinct elements |
3 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0294 |
Residual factor for significantly intense reflections |
0.0289 |
Weighted residual factors for significantly intense reflections |
0.0813 |
Weighted residual factors for all reflections included in the refinement |
0.0821 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.06 |
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/2242638.html