Information card for entry 2231698
Chemical name |
2-[(<i>E</i>)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)iminomethyl]pyridinium bromide |
Formula |
C12 H14 Br N5 O2 |
Calculated formula |
C12 H14 Br N5 O2 |
SMILES |
O=C1N(C(N)=C(/N=C/c2[nH+]cccc2)C(=O)N1C)C.[Br-] |
Title of publication |
2-[(<i>E</i>)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)iminomethyl]pyridinium bromide |
Authors of publication |
Booysen, Irvin; Ismail, Muhammed; Gerber, Thomas; Hosten, Eric; Betz, Richard |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
9 |
Pages of publication |
o2387 - o2388 |
a |
8.952 ± 0.0002 Å |
b |
4.963 ± 0.0001 Å |
c |
30.9123 ± 0.0006 Å |
α |
90° |
β |
105.391 ± 0.001° |
γ |
90° |
Cell volume |
1324.14 ± 0.05 Å3 |
Cell temperature |
200 ± 2 K |
Ambient diffraction temperature |
200 ± 2 K |
Number of distinct elements |
5 |
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 |
0.0326 |
Residual factor for significantly intense reflections |
0.0288 |
Weighted residual factors for significantly intense reflections |
0.0663 |
Weighted residual factors for all reflections included in the refinement |
0.0676 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.161 |
Diffraction radiation wavelength |
0.71069 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2231698.html