Information card for entry 7129717
Chemical name |
(2aS*,4aS*,6aS*)-hexahydro-1,3,5-triazacyclopenta[cd]pentalene-2,4,6(1H)-trione |
Formula |
C7 H4 D3 N3 O3 |
Calculated formula |
C7 H4 D3 N3 O3 |
Title of publication |
The long-awaited synthesis and self-assembly of a small rigid C3 symmetric trilactam |
Authors of publication |
Li, Yutang; Strand, Daniel; Grimme, Stefan; Jónsson, Stefán; Wärnmark, Kenneth |
Journal of publication |
Chemical Communications |
Year of publication |
2022 |
a |
7.2905 ± 0.0007 Å |
b |
11.3194 ± 0.0009 Å |
c |
9.0781 ± 0.001 Å |
α |
90° |
β |
111.738 ± 0.012° |
γ |
90° |
Cell volume |
695.89 ± 0.13 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 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 |
0.0713 |
Residual factor for significantly intense reflections |
0.0518 |
Weighted residual factors for significantly intense reflections |
0.1077 |
Weighted residual factors for all reflections included in the refinement |
0.1184 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.054 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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The link is:
https://www.crystallography.net/7129717.html