Information card for entry 1558503

Structure parameters

• 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 ų
• 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