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Information card for entry 2022547
Preview
| Coordinates | 2022547.cif |
|---|---|
| Structure factors | 2022547.hkl |
| Original IUCr paper | HTML |
| Chemical name | [4,7-Bis(2-cyanoethyl)-1-thia-4,7-diazacyclononane-\ κ^3^<i>N</i>,<i>N</i>',<i>S</i>](thiocyanato-κ<i>S</i>)silver(I) |
|---|---|
| Formula | C13 H20 Ag N5 S2 |
| Calculated formula | C13 H20 Ag N5 S2 |
| SMILES | [Ag]12([S]3CC[N]1(CC[N]2(CC3)CCC#N)CCC#N)SC#N |
| Title of publication | Coordination chemistry of nitrile-functionalized mixed thia-aza macrocycles [9]aneN~2~S and [9]aneNS~2~ towards silver(I) |
| Authors of publication | Blake, Alexander J.; Lippolis, Vito; Schroder, Martin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 3 |
| a | 8.4426 ± 0.0006 Å |
| b | 8.5739 ± 0.0006 Å |
| c | 11.8497 ± 0.0008 Å |
| α | 96.585 ± 0.001° |
| β | 99.023 ± 0.001° |
| γ | 95.313 ± 0.001° |
| Cell volume | 836.19 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0228 |
| Residual factor for significantly intense reflections | 0.0208 |
| Weighted residual factors for significantly intense reflections | 0.0546 |
| Weighted residual factors for all reflections included in the refinement | 0.0554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272961 (current) | 2022-02-15 | cif/ hkl/ Adding structures of 2022546, 2022547, 2022548 via cif-deposit CGI script. |
2022547.cif 2022547.hkl |
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Users of the data should acknowledge the original authors of the
structural data.