Information card for entry 2312313
Chemical name |
2,4,6-Triaminopyrimidinium 3,5-dinitrobenzoate dihydrate |
Formula |
C11 H15 N7 O8 |
Calculated formula |
C11 H15 N7 O8 |
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 |
6.977 ± 0.0002 Å |
b |
10.5805 ± 0.0003 Å |
c |
11.217 ± 0.0002 Å |
α |
83.491 ± 0.002° |
β |
87.651 ± 0.002° |
γ |
80.623 ± 0.002° |
Cell volume |
811.5 ± 0.04 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 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 |
0.0454 |
Residual factor for significantly intense reflections |
0.0397 |
Weighted residual factors for significantly intense reflections |
0.1156 |
Weighted residual factors for all reflections included in the refinement |
0.1213 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.089 |
Diffraction radiation wavelength |
1.54184 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2312313.html