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Information card for entry 7005149
Preview
Coordinates | 7005149.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H20 Cl4 Cu N6 S2 |
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Calculated formula | C18 H20 Cl4 Cu N6 S2 |
SMILES | s1c(n[n+](c1)C)Nc1ccccc1.s1c(n[n+](c1)C)Nc1ccccc1.[Cu](Cl)(Cl)([Cl-])[Cl-] |
Title of publication | Complexation versus thiadiazole formation for reactions of thiosemicarbazides with copper(II). |
Authors of publication | López-Torres, Elena; Cowley, Andrew R.; Dilworth, Jonathan R. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2007 |
Journal issue | 12 |
Pages of publication | 1194 - 1196 |
a | 7.39 ± 0.0002 Å |
b | 9.9448 ± 0.0002 Å |
c | 16.1842 ± 0.0003 Å |
α | 80.9969 ± 0.001° |
β | 88.6086 ± 0.001° |
γ | 85.1073 ± 0.0009° |
Cell volume | 1170.4 ± 0.05 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Sample thermal history | The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis. |
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 | 0.0421 |
Residual factor for significantly intense reflections | 0.031 |
Weighted residual factors for all reflections | 0.0488 |
Weighted residual factors for significantly intense reflections | 0.0357 |
Weighted residual factors for all reflections included in the refinement | 0.0357 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0827 |
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/7005149.html
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