Information card for entry 2238503
Chemical name |
Benzene-1,2,4,5-tetracarboxylic acid bis(1,3,7-trimethyl-2,3,6,7-tetrahydro-1<i>H</i>-purine-2,6-dione) |
Formula |
C26 H26 N8 O12 |
Calculated formula |
C26 H26 N8 O12 |
SMILES |
OC(=O)c1cc(C(=O)O)c(cc1C(=O)O)C(=O)O.Cn1cnc2c1C(=O)N(C)C(=O)N2C.Cn1cnc2c1C(=O)N(C)C(=O)N2C |
Title of publication |
Benzene-1,2,4,5-tetracarboxylic acid bis(1,3,7-trimethyl-2,3,6,7-tetrahydro-1<i>H</i>-purine-2,6-dione) |
Authors of publication |
Arman, Hadi D.; Tiekink, Edward R. T. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2013 |
Journal volume |
69 |
Journal issue |
9 |
Pages of publication |
o1443 |
a |
7.457 ± 0.0015 Å |
b |
9.049 ± 0.0015 Å |
c |
11.782 ± 0.002 Å |
α |
68.8 ± 0.011° |
β |
81.124 ± 0.013° |
γ |
73.441 ± 0.009° |
Cell volume |
709.3 ± 0.2 Å3 |
Cell temperature |
98 ± 2 K |
Ambient diffraction temperature |
98 ± 2 K |
Number of distinct elements |
4 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0468 |
Residual factor for significantly intense reflections |
0.0443 |
Weighted residual factors for significantly intense reflections |
0.1175 |
Weighted residual factors for all reflections included in the refinement |
0.1201 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.043 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2238503.html