Information card for entry 2233245
Chemical name |
{4,4'-Dimethyl-2,2'-[(2,2-dimethylpropane-1,3-diyl)bis(nitrilomethanylylidene)]diphenolato}nickel(II) monohydrate |
Formula |
C21 H26 N2 Ni O3 |
Calculated formula |
C21 H26 N2 Ni O3 |
SMILES |
c12ccc(cc1C=[N]1[Ni]3(O2)[N](=Cc2c(ccc(c2)C)O3)CC(C)(C1)C)C.O |
Title of publication |
{4,4'-Dimethyl-2,2'-[(2,2-dimethylpropane-1,3-diyl)bis(nitrilomethanylylidene)]diphenolato}nickel(II) monohydrate |
Authors of publication |
Kargar, Hadi; Kia, Reza; Sharafi, Zahra; Tahir, Muhammad Nawaz |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
1 |
Pages of publication |
m82 |
a |
13.3333 ± 0.0004 Å |
b |
15.9424 ± 0.0005 Å |
c |
9.9965 ± 0.0003 Å |
α |
90° |
β |
104.736 ± 0.001° |
γ |
90° |
Cell volume |
2055.01 ± 0.11 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 |
0.0418 |
Residual factor for significantly intense reflections |
0.0311 |
Weighted residual factors for significantly intense reflections |
0.0773 |
Weighted residual factors for all reflections included in the refinement |
0.0827 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.055 |
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/2233245.html