Information card for entry 2204919
Chemical name |
2,3,5,6-tetramethylpyrazine 1,4-dioxide‒diaquadithiocyanatezinc(II) (1/1) |
Formula |
C10 H16 N4 O4 S2 Zn |
Calculated formula |
C10 H16 N4 O4 S2 Zn |
SMILES |
C(=N[Zn](N=C=S)([OH2])[OH2])=S.Cc1n(c(C)c(C)n(c1C)=O)=O |
Title of publication |
The 1:1 adduct of 2,3,5,6-tetramethylpyrazine 1,4-dioxide and diaquabis(thiocyanato-κ<i>N</i>)zinc(II) (ATD) |
Authors of publication |
Shi, Jing-Min; Zhang, Xia; Lu, Jian-Jun; Liu, Lian-Dong; Ma, Jian-Ping |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
1 |
Pages of publication |
m47 - m49 |
a |
15.563 ± 0.004 Å |
b |
7.2595 ± 0.0017 Å |
c |
15.425 ± 0.004 Å |
α |
90° |
β |
113.412 ± 0.003° |
γ |
90° |
Cell volume |
1599.2 ± 0.7 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
6 |
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 |
0.0435 |
Residual factor for significantly intense reflections |
0.0354 |
Weighted residual factors for significantly intense reflections |
0.0921 |
Weighted residual factors for all reflections included in the refinement |
0.0963 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.052 |
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/2204919.html