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Information card for entry 7063597
Preview
| Coordinates | 7063597.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1S5R8T |
|---|---|
| Chemical name | (1'S,5R)-N-(1'-(2'-phenyl-1'-methoxycarbonyl)ethyl)- 2-thioxo-5,6-dihydro-[1,3]dithiolo[4,5-b]dithiin -5-yl-acetamide |
| Formula | C17 H17 N O3 S5 |
| Calculated formula | C17 H17 N O3 S5 |
| Title of publication | A series of enantiopure BEDT-TTF-acetamide derivatives with two stereogenic centres |
| Authors of publication | Short, Jonathan I.; Rushbridge, Elizabeth K.; Blundell, Toby J.; Ogar, Joseph O.; Yang, Songjie; Wallis, John D.; Martin, Lee |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2025 |
| Journal volume | 49 |
| Journal issue | 3 |
| Pages of publication | 910 - 920 |
| a | 5.1016 ± 0.0001 Å |
| b | 10.4751 ± 0.0001 Å |
| c | 18.4059 ± 0.0003 Å |
| α | 88.54 ± 0.001° |
| β | 83.431 ± 0.001° |
| γ | 89.743 ± 0.001° |
| Cell volume | 976.83 ± 0.03 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0548 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1453 |
| Weighted residual factors for all reflections included in the refinement | 0.1471 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299048 (current) | 2025-04-05 | cif/ Updating files of 7063591, 7063592, 7063593, 7063594, 7063595, 7063596, 7063597, 7063598, 7063599, 7063600 Original log message: Adding full bibliography for 7063591--7063600.cif. |
7063597.cif |
| 297019 | 2025-01-01 | cif/ Adding structures of 7063591, 7063592, 7063593, 7063594, 7063595, 7063596, 7063597, 7063598, 7063599, 7063600 via cif-deposit CGI script. |
7063597.cif |
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Users of the data should acknowledge the original authors of the
structural data.