Information card for entry 2230359
Chemical name |
Diaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato- κ^2^<i>O</i>,<i>O</i>']nickel(II) |
Formula |
C18 H16 N6 Ni O6 |
Calculated formula |
C18 H16 N6 Ni O6 |
SMILES |
C1(c2ccc(cc2)n2cnnc2)=[O][Ni]2([OH2])([O]=C(c3ccc(cc3)n3cnnc3)O2)(O1)[OH2] |
Title of publication |
Diaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-κ^2^<i>O</i>,<i>O</i>']nickel(II) |
Authors of publication |
Xu, Shuzhi; Shao, Wenxin; Yu, Miao; Gong, Guihua |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
6 |
Pages of publication |
m728 |
a |
13.5194 ± 0.0006 Å |
b |
9.848 ± 0.0005 Å |
c |
14.3234 ± 0.0007 Å |
α |
90° |
β |
112.293 ± 0.001° |
γ |
90° |
Cell volume |
1764.47 ± 0.15 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 2 K |
Number of distinct elements |
5 |
Space group number |
15 |
Hermann-Mauguin space group symbol |
C 1 2/c 1 |
Hall space group symbol |
-C 2yc |
Residual factor for all reflections |
0.0308 |
Residual factor for significantly intense reflections |
0.0295 |
Weighted residual factors for significantly intense reflections |
0.0831 |
Weighted residual factors for all reflections included in the refinement |
0.0839 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.13 |
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/2230359.html