Information card for entry 2312311
Chemical name |
2,4,6-Triaminopyrimidinediium pyridine-2,6-dicarboxylate dihydrate |
Formula |
C11 H16 N6 O6 |
Calculated formula |
C11 H16 N6 O6 |
Title of publication |
Supramolecular interactions in some organic hydrated 2,4,6-triaminopyrimidinium carboxylate and sulfate salts. |
Authors of publication |
Sangavi, Marimuthu; Kumaraguru, Narayanasamy; McMillen, Colin D.; Butcher, Ray J. |
Journal of publication |
Acta crystallographica. Section C, Structural chemistry |
Year of publication |
2023 |
Journal volume |
79 |
Journal issue |
10 |
a |
8.2567 ± 0.001 Å |
b |
12.7736 ± 0.0014 Å |
c |
13.2612 ± 0.0017 Å |
α |
90° |
β |
102.433 ± 0.005° |
γ |
90° |
Cell volume |
1365.8 ± 0.3 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.0459 |
Residual factor for significantly intense reflections |
0.0343 |
Weighted residual factors for significantly intense reflections |
0.0836 |
Weighted residual factors for all reflections included in the refinement |
0.0912 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.036 |
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/2312311.html