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Information card for entry 2234839
Preview
Coordinates | 2234839.cif |
---|---|
Structure factors | 2234839.hkl |
Original IUCr paper | HTML |
Chemical name | Bis{<i>S</i>-benzyl 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II) |
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Formula | C30 H28 N6 Ni S4 |
Calculated formula | C30 H28 N6 Ni S4 |
SMILES | [Ni]1234([N](=Cc5[n]2c(ccc5)C)N=C(S1)SCc1ccccc1)[N](=Cc1[n]4c(ccc1)C)N=C(S3)SCc1ccccc1 |
Title of publication | Bis{<i>S</i>-benzyl 3-[(6-methylpyridin-2-yl)methylidene]dithiocarbazato}nickel(II) |
Authors of publication | Ravoof, Thahira Begum S. A.; Omar, Siti Aminah; Mohamed Tahir, Mohamed Ibrahim; Crouse, Karen A. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 5 |
Pages of publication | m664 |
a | 12.3544 ± 0.0009 Å |
b | 15.6411 ± 0.0006 Å |
c | 16.9333 ± 0.001 Å |
α | 69.52 ± 0.005° |
β | 87.516 ± 0.005° |
γ | 89.446 ± 0.005° |
Cell volume | 3062.4 ± 0.3 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0494 |
Residual factor for significantly intense reflections | 0.0376 |
Weighted residual factors for all reflections | 0.087 |
Weighted residual factors for significantly intense reflections | 0.0799 |
Weighted residual factors for all reflections included in the refinement | 0.0869 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
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/2234839.html
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Users of the data should acknowledge the original authors of the
structural data.