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Information card for entry 2020690
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| Coordinates | 2020690.cif |
|---|---|
| Structure factors | 2020690.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis[μ-5-methyl-<i>N</i>-(prop-2-en-1-yl)-1,3,4-thiadiazol-2-amine]bis[nitratocopper(I)] |
|---|---|
| Formula | C12 H18 Cu2 N8 O6 S2 |
| Calculated formula | C12 H18 Cu2 N8 O6 S2 |
| SMILES | c12NC[CH]3=[CH2][Cu]43([n]1[n](c(s2)C)[Cu]12([CH](CNc3[n]2[n]4c(s3)C)=[CH2]1)ON(=O)=O)ON(=O)=O |
| Title of publication | Ligand-forced dimerization of copper(I)‒olefin complexes bearing a 1,3,4-thiadiazole core |
| Authors of publication | Ardan, Bohdan; Kinzhybalo, Vasyl; Slyvka, Yurii; Shyyka, Olga; Luk`yanov, Mykhaylo; Lis, Tadeusz; Mys`kiv, Marian |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 36 - 46 |
| a | 7.235 ± 0.003 Å |
| b | 7.548 ± 0.003 Å |
| c | 10.297 ± 0.004 Å |
| α | 105.42 ± 0.03° |
| β | 98.15 ± 0.03° |
| γ | 112.43 ± 0.03° |
| Cell volume | 482 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0466 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191418 (current) | 2017-02-04 | cif/ Updating files of 2020689, 2020690, 2020691, 2020692, 2020693, 2020694 Original log message: Adding full bibliography for 2020689--2020694.cif. |
2020690.cif 2020690.hkl |
| 189010 | 2016-12-09 | cif/ hkl/ Adding structures of 2020689, 2020690, 2020691, 2020692, 2020693, 2020694 via cif-deposit CGI script. |
2020690.cif 2020690.hkl |
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Users of the data should acknowledge the original authors of the
structural data.