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Information card for entry 1558503
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Coordinates | 1558503.cif |
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Original paper (by DOI) | HTML |
Common name | Diethyl 1,2,3,4-Tetrathiepane-6,6-dicarboxylate |
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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 |
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254018 (current) | 2020-07-06 | cif/ Adding structures of 1558503 via cif-deposit CGI script. |
1558503.cif |
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