Information card for entry 2204802
Chemical name |
Bis(3,5-dimethyl-1,2,4-triazolato-κN^4^)bis(pivalic acid-κO)copper(II) dihydrate |
Formula |
C18 H36 Cu N6 O6 |
Calculated formula |
C18 H36 Cu N6 O6 |
SMILES |
Cc1n([Cu]23(n4c(C)nnc4C)([OH]C(C(C)(C)C)=[O]2)[OH]C(C(C)(C)C)=[O]3)c(C)nn1.O.O |
Title of publication |
Bis(3,5-dimethyl-1,2,4-triazolato-κ<i>N</i>^4^)bis(pivalic acid-κ<i>O</i>)copper(II) dihydrate |
Authors of publication |
Zhou, Jian-Hao; Li, Yi-Zhi; Huang, Bin; Chen, Xue-Tai |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2004 |
Journal volume |
60 |
Journal issue |
12 |
Pages of publication |
m1889 - m1891 |
a |
13.27 ± 0.003 Å |
b |
12.861 ± 0.003 Å |
c |
8.77 ± 0.002 Å |
α |
90° |
β |
115.791 ± 0.004° |
γ |
90° |
Cell volume |
1347.6 ± 0.5 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
Space group number |
12 |
Hermann-Mauguin space group symbol |
C 1 2/m 1 |
Hall space group symbol |
-C 2y |
Residual factor for all reflections |
0.07 |
Residual factor for significantly intense reflections |
0.062 |
Weighted residual factors for significantly intense reflections |
0.161 |
Weighted residual factors for all reflections included in the refinement |
0.164 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.09 |
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/2204802.html