Information card for entry 2014404
Chemical name |
4,5,6-Triamino-2-(methylsulfanyl)pyrimidine |
Formula |
C5 H9 N5 S |
Calculated formula |
C5 H9 N5 S |
SMILES |
S(c1nc(N)c(N)c(n1)N)C |
Title of publication |
4,5,6-Triamino-2-(methylsulfanyl)pyrimidine: π-stacked hydrogen-bonded sheets of <i>R</i>~2~^2^(8), <i>R</i>~2~^2^(10) and <i>R</i>~6~^6^(32) rings |
Authors of publication |
Cobo, Justo; Sánchez Rodrigo, Adolfo; Nogueras Montiel, Manuel; Low, John N.; Glidewell, Christopher |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
3 |
Pages of publication |
o142 - o144 |
a |
7.7824 ± 0.0002 Å |
b |
8.9623 ± 0.0003 Å |
c |
10.5078 ± 0.0004 Å |
α |
90° |
β |
95.261 ± 0.002° |
γ |
90° |
Cell volume |
729.81 ± 0.04 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.0315 |
Residual factor for significantly intense reflections |
0.0285 |
Weighted residual factors for significantly intense reflections |
0.0711 |
Weighted residual factors for all reflections included in the refinement |
0.0729 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.113 |
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/2014404.html