Information card for entry 2224029

Structure parameters

• Chemical name: 5-(4,5-Diiodo-1,3-dithiol-2-ylidene)-4',5'-bis(methylsulfanyl)- 2,2'-bi-1,3-dithiol-4(5<i>H</i>)-one
• Formula: C11 H6 I2 O S8
• Calculated formula: C11 H6 I2 O S8
• SMILES: IC1=C(I)SC(=C2C(=O)SC(=C3SC(=C(S3)SC)SC)S2)S1
• Title of publication: 5-(4,5-Diiodo-1,3-dithiol-2-ylidene)-4',5'-bis(methylsulfanyl)-2,2'-bi-1,3-dithiol-4(5<i>H</i>)-one
• Authors of publication: Ueda, Kazumasa; Yoza, Kenji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2716
• a: 7.7642 ± 0.0014 Å
• b: 17.652 ± 0.003 Å
• c: 14.124 ± 0.003 Å
• α: 90°
• β: 98.188 ± 0.002°
• γ: 90°
• Cell volume: 1916 ± 0.6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes