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Information card for entry 2022164
Preview
| Coordinates | 2022164.cif |
|---|---|
| Structure factors | 2022164.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2,5,8,11,14,17-Hexathia-[9.9](2,5,3,6)-pyrazinophane |
|---|---|
| Formula | C16 H24 N2 S6 |
| Calculated formula | C16 H24 N2 S6 |
| SMILES | C1CSCCSCc2c3CSCCSCCSCc(c(CS1)n3)n2 |
| Title of publication | The crystal structures, Hirshfeld surface analyses and energy frameworks of two hexathiapyrazinophane regioisomers; 2,5,8,11,14,17-hexathia-[9.9](2,6,3,5)-pyrazinophane and 2,5,8,11,14,17-hexathia-[9.9](2,5,3,6)-pyrazinophane |
| Authors of publication | Assoumatine, Tokouré; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 7 |
| Pages of publication | 977 |
| a | 12.2613 ± 0.0008 Å |
| b | 9.9564 ± 0.0006 Å |
| c | 16.2828 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1987.8 ± 0.2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0347 |
| Residual factor for significantly intense reflections | 0.0245 |
| Weighted residual factors for significantly intense reflections | 0.0613 |
| Weighted residual factors for all reflections included in the refinement | 0.0635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252983 (current) | 2020-06-06 | cif/ hkl/ Adding structures of 2022163, 2022164 via cif-deposit CGI script. |
2022164.cif 2022164.hkl |
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Users of the data should acknowledge the original authors of the
structural data.