Information card for entry 2200945
| Common name |
2,4,6,8,10,12-hexaaza-2,4,6,8,10,12-hexabenzyl-5-(nitromethylene)- tricyclo[7.3.0.0^3,7^]dodecane |
| Chemical name |
2,4,6,8,10,12-hexaaza-2,4,6,8,10,12-hexabenzyl-5-(nitromethylene)- tricyclo[7.3.0.0^3,7^]dodecane |
| Formula |
C49 H49 N7 O2 |
| Calculated formula |
C49 H49 N7 O2 |
| SMILES |
[C@H]12N(Cc3ccccc3)[C@H]3N(Cc4ccccc4)C(=CN(=O)=O)N(Cc4ccccc4)[C@H]3N(Cc3ccccc3)[C@H]1N(Cc1ccccc1)CN2Cc1ccccc1 |
| Title of publication |
2,4,6,8,10,12-Hexabenzyl-5-(nitromethylene)-2,4,6,8,10,12-hexaazatricyclo[7.3.0.0^3,7^]dodecane |
| Authors of publication |
Gilardi, Richard D.; Butcher, Ray J. |
| Journal of publication |
Acta Crystallographica Section E |
| Year of publication |
2002 |
| Journal volume |
58 |
| Journal issue |
2 |
| Pages of publication |
o120 - o122 |
| a |
10.4199 ± 0.0015 Å |
| b |
11.7594 ± 0.0017 Å |
| c |
17.288 ± 0.003 Å |
| α |
71.449 ± 0.002° |
| β |
86.811 ± 0.003° |
| γ |
86.953 ± 0.003° |
| Cell volume |
2003.7 ± 0.5 Å3 |
| Cell temperature |
93 ± 2 K |
| Ambient diffraction temperature |
93 ± 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 |
0.0859 |
| Residual factor for significantly intense reflections |
0.0587 |
| Weighted residual factors for significantly intense reflections |
0.1087 |
| Weighted residual factors for all reflections included in the refinement |
0.1164 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.061 |
| 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/2200945.html
