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Information card for entry 1558503
Preview
| Coordinates | 1558503.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Diethyl 1,2,3,4-Tetrathiepane-6,6-dicarboxylate |
|---|---|
| Formula | C9 H14 O4 S4 |
| Calculated formula | C9 O4 S4 |
| SMILES | S1SSSCC(C1)(C(=O)OCC)C(=O)OCC |
| Title of publication | Crystal Structure of Diethyl 1,2,3,4-Tetrathiepane-6,6-dicarboxylate and Structural Aspects of S4-Containing Ring Systems |
| Authors of publication | Larsen, Sine; Teuber, Lene |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1994 |
| Journal volume | 48 |
| Pages of publication | 652 - 656 |
| a | 20.351 ± 0.003 Å |
| b | 14.773 ± 0.003 Å |
| c | 9.3588 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2813.7 ± 0.8 Å3 |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.2 |
| 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 |
|---|---|---|---|
| 254018 (current) | 2020-07-06 | cif/ Adding structures of 1558503 via cif-deposit CGI script. |
1558503.cif |
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Users of the data should acknowledge the original authors of the
structural data.