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Information card for entry 2311229
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Coordinates | 2311229.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | Diaquabis(nicotinamide-κ<i>N</i>^1^)bis(thiocyanato-κ<i>N</i>)nickel(II) |
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Formula | C14 H16 N6 Ni O4 S2 |
Calculated formula | C14 H16 N6 Ni O4 S2 |
SMILES | [Ni]([n]1cc(C(=O)N)ccc1)([n]1cc(C(=O)N)ccc1)(N=C=S)(N=C=S)([OH2])[OH2] |
Title of publication | Di-aqua-bis-(nicotinamide-κN (1))bis-(thio-cyanato-κN)nickel(II). |
Authors of publication | Pandey, Deepanjali; Narvi, Shahid S.; Mehrotra, Gopal K.; Butcher, Raymond J. |
Journal of publication | Acta crystallographica. Section E, Structure reports online |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | Pt 5 |
Pages of publication | m183 |
a | 7.5574 ± 0.0015 Å |
b | 8.2683 ± 0.0019 Å |
c | 9.0056 ± 0.0015 Å |
α | 73.01 ± 0.018° |
β | 69.698 ± 0.017° |
γ | 66.51 ± 0.02° |
Cell volume | 476.22 ± 0.18 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 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 | 0.0714 |
Residual factor for significantly intense reflections | 0.0462 |
Weighted residual factors for significantly intense reflections | 0.1105 |
Weighted residual factors for all reflections included in the refinement | 0.1248 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2311229.html
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Users of the data should acknowledge the original authors of the
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