Information card for entry 2229521
Chemical name |
Bis(cyanato-κ<i>N</i>)bis(5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine- κ<i>N</i>^3^)zinc |
Formula |
C16 H16 N10 O2 Zn |
Calculated formula |
C16 H16 N10 O2 Zn |
SMILES |
[Zn]([n]1cnn2c1nc(C)cc2C)([n]1cnn2c1nc(C)cc2C)(N=C=O)N=C=O |
Title of publication |
Bis(cyanato-κ<i>N</i>)bis(5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-κ<i>N</i>^3^)zinc |
Authors of publication |
Caballero, Ana B.; Quirós, Miguel; Rodríguez-Diéguez, Antonio; Salas, Juan M. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
3 |
Pages of publication |
m345 |
a |
10.0023 ± 0.0015 Å |
b |
10.8168 ± 0.0016 Å |
c |
11.1094 ± 0.0016 Å |
α |
116.772 ± 0.002° |
β |
107.226 ± 0.002° |
γ |
98.557 ± 0.002° |
Cell volume |
967.2 ± 0.2 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0504 |
Residual factor for significantly intense reflections |
0.0393 |
Weighted residual factors for significantly intense reflections |
0.0993 |
Weighted residual factors for all reflections included in the refinement |
0.1063 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.009 |
Diffraction radiation wavelength |
0.71069 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/2229521.html