Information card for entry 2229717

Structure parameters

• Chemical name: Ethane-1,2-diyl bis(benzenedithioate)
• Formula: C16 H14 S4
• Calculated formula: C16 H14 S4
• SMILES: S=C(c1ccccc1)SCCSC(=S)c1ccccc1
• Title of publication: Ethane-1,2-diyl bis(benzenedithioate)
• Authors of publication: Abe, Daisuke; Sasanuma, Yuji; Sato, Hiroyasu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o961
• a: 11.5431 ± 0.0007 Å
• b: 8.74071 ± 0.00016 Å
• c: 8.9372 ± 0.00016 Å
• α: 90°
• β: 122.377 ± 0.0007°
• γ: 90°
• Cell volume: 761.54 ± 0.05 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93.1 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 significantly intense reflections: 0.0302
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes