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Information card for entry 2228515
Preview
Coordinates | 2228515.cif |
---|---|
Structure factors | 2228515.hkl |
Original IUCr paper | HTML |
Chemical name | Tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one- κ<i>N</i>^4^]bis(thiocyanato-κ<i>N</i>)nickel(II) |
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Formula | C46 H44 N14 Ni O4 S2 |
Calculated formula | C46 H44 N14 Ni O4 S2 |
SMILES | N(=C=S)[Ni]([n]1cnn(c1)CCC(=O)c1ccccc1)([n]1cnn(c1)CCC(=O)c1ccccc1)([n]1cnn(c1)CCC(=O)c1ccccc1)([n]1cnn(c1)CCC(=O)c1ccccc1)N=C=S |
Title of publication | Tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one-κ<i>N</i>^4^]bis(thiocyanato-κ<i>N</i>)nickel(II) |
Authors of publication | Guo, Jian-Hua |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 12 |
Pages of publication | m1687 |
a | 7.8067 ± 0.001 Å |
b | 11.8539 ± 0.0015 Å |
c | 13.8179 ± 0.0017 Å |
α | 68.907 ± 0.002° |
β | 74.765 ± 0.002° |
γ | 81.687 ± 0.002° |
Cell volume | 1149.3 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0341 |
Residual factor for significantly intense reflections | 0.0293 |
Weighted residual factors for significantly intense reflections | 0.0773 |
Weighted residual factors for all reflections included in the refinement | 0.0796 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2228515.html
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Users of the data should acknowledge the original authors of the
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