Information card for entry 1545875

Structure parameters

• Formula: C14 H14 S4
• Calculated formula: C14 H14 S4
• SMILES: S(SSSc1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Applications of Synthetic Organic Tetrasulfides as H2S Donors.
• Authors of publication: Cerda, Matthew M.; Hammers, Matthew D.; Earp, Mary S.; Zakharov, Lev N.; Pluth, Michael D.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 2314 - 2317
• a: 14.0418 ± 0.0004 Å
• b: 6.1192 ± 0.0002 Å
• c: 17.399 ± 0.0005 Å
• α: 90°
• β: 101.306 ± 0.002°
• γ: 90°
• Cell volume: 1465.99 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No