Information card for entry 2206894
Chemical name |
1,4,7,10-tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane |
Formula |
C16 H32 N8 O4 |
Calculated formula |
C16 H32 N8 O4 |
SMILES |
NC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)N)CC(=O)N)CC(=O)N |
Title of publication |
1,4,7,10-Tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane |
Authors of publication |
Gareth O. Lloyd; Robert C. Luckay |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
10 |
Pages of publication |
o3405 - o3407 |
a |
5.9691 ± 0.0007 Å |
b |
17.795 ± 0.002 Å |
c |
9.423 ± 0.0012 Å |
α |
90° |
β |
105.19 ± 0.002° |
γ |
90° |
Cell volume |
965.9 ± 0.2 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
4 |
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 |
0.0493 |
Residual factor for significantly intense reflections |
0.0419 |
Weighted residual factors for significantly intense reflections |
0.107 |
Weighted residual factors for all reflections included in the refinement |
0.1114 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.051 |
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/2206894.html