Information card for entry 2006545
| Formula |
C5 H8 N4 O2 |
| Calculated formula |
C5 H8 N4 O2 |
| SMILES |
O=C1NC2NC(=O)NC(N1)C2 |
| Title of publication |
2,4,6,8-Tetraazabicyclo[3.3.1]nonane-3,7-dione and 2,4,6,8-Tetraacetyl-2,4,6,8-tetraazabicyclo[3.3.1]nonane-3,7-dione |
| Authors of publication |
Piacenza, Guy; Beguet, Christelle; Wimmer, Eric; Gallo, Roger; Giorgi, Michel |
| Journal of publication |
Acta Crystallographica Section C |
| Year of publication |
1997 |
| Journal volume |
53 |
| Journal issue |
10 |
| Pages of publication |
1459 - 1462 |
| a |
11.388 ± 0.002 Å |
| b |
10.171 ± 0.002 Å |
| c |
11.767 ± 0.005 Å |
| α |
90 ± 0.03° |
| β |
90 ± 0.03° |
| γ |
90 ± 0.01° |
| Cell volume |
1362.9 ± 0.7 Å3 |
| Cell temperature |
294 K |
| Ambient diffraction temperature |
294 K |
| Number of distinct elements |
4 |
| Hermann-Mauguin space group symbol |
P b c a |
| Residual factor for all reflections |
0.049 |
| Residual factor for significantly intense reflections |
0.039 |
| Weighted residual factors for significantly intense reflections |
0.052 |
| Goodness-of-fit parameter for significantly intense reflections |
1.835 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
Yes |
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https://www.crystallography.net/2006545.html
