Information card for entry 2231241
Chemical name |
Bis(dimethylammonium) 2,2'-(1,3,6,8-tetraoxo-2,7-diazapyrene-2,7-diyl)diacetate |
Formula |
C22 H24 N4 O8 |
Calculated formula |
C22 H24 N4 O8 |
SMILES |
C(=O)(CN1C(=O)c2c3c(ccc4C(=O)N(CC(=O)[O-])C(=O)c(cc2)c34)C1=O)[O-].[NH2+](C)C.[NH2+](C)C |
Title of publication |
Bis(dimethylammonium) 2,2'-(1,3,6,8-tetraoxo-2,7-diazapyrene-2,7-diyl)diacetate |
Authors of publication |
Xu, Lan-Ping; Zhao, Wen-Na; Han, Lei |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
8 |
Pages of publication |
o1971 |
a |
4.812 ± 0.003 Å |
b |
8.901 ± 0.005 Å |
c |
12.64 ± 0.007 Å |
α |
92.361 ± 0.009° |
β |
91.512 ± 0.006° |
γ |
99.789 ± 0.009° |
Cell volume |
532.7 ± 0.5 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 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 |
0.0441 |
Residual factor for significantly intense reflections |
0.0395 |
Weighted residual factors for significantly intense reflections |
0.1102 |
Weighted residual factors for all reflections included in the refinement |
0.1138 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.039 |
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/2231241.html