Information card for entry 2242505

Structure parameters

• Chemical name: 4,4'-(Disulfane-1,2-diyl)bis(5-methyl-2<i>H</i>-1,3-dithiol-2-one)
• Formula: C8 H6 O2 S4 Se2
• Calculated formula: C8 H6 O2 S4 Se2
• SMILES: C1(=O)SC(=C(S1)[Se][Se]C1=C(C)SC(=O)S1)C
• Title of publication: Crystal structures of 4,4'-(disulfane-1,2-diyl)bis(5-methyl-2<i>H</i>-1,3-dithiol-2-one) and 4,4'-(diselanane-1,2-diyl)bis(5-methyl-2<i>H</i>-1,3-dithiol-2-one)
• Authors of publication: Trentin, Ivan; Schindler, Claudia; Schulzke, Carola
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• Pages of publication: 840 - 845
• a: 10.96 ± 0.002 Å
• b: 9.1348 ± 0.0018 Å
• c: 13.495 ± 0.003 Å
• α: 90°
• β: 108.29 ± 0.03°
• γ: 90°
• Cell volume: 1282.8 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes