Information card for entry 1556718
| Formula |
C8 H6 N4 S |
| Calculated formula |
C8 H6 N4 S |
| SMILES |
Sc1cnc(nc1)c1cncnc1 |
| Title of publication |
Self-Assembled Monolayers with Distributed Dipole Moments Originating from Bipyrimidine Units |
| Authors of publication |
Gärtner, Michael; Sauter, Eric; Nascimbeni, Giulia; Wiesner, Adrian; Kind, Martin; Werner, Philipp; Schuch, Christian; Abu-Husein, Tarek; Asyuda, Andika; Bats, Jan W.; Bolte, Michael; Zojer, Egbert; Terfort, Andreas; Zharnikov, Michael |
| Journal of publication |
The Journal of Physical Chemistry C |
| Year of publication |
2019 |
| a |
3.8332 ± 0.0004 Å |
| b |
10.1817 ± 0.0011 Å |
| c |
10.393 ± 0.0013 Å |
| α |
91.928 ± 0.01° |
| β |
92.817 ± 0.01° |
| γ |
90.42 ± 0.009° |
| Cell volume |
404.89 ± 0.08 Å3 |
| Cell temperature |
173 ± 2 K |
| Ambient diffraction temperature |
173 ± 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 |
0.0423 |
| Residual factor for significantly intense reflections |
0.0375 |
| Weighted residual factors for significantly intense reflections |
0.0997 |
| Weighted residual factors for all reflections included in the refinement |
0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.093 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/1556718.html
