Information card for entry 2007243

Structure parameters

• Chemical name: 1,2-Bis(5-methyl-4-methylthio-1,3-dithiolium-2-ylidene)-1,2-diphenylethane Triiodide
• Formula: C24 H22 I6 S6
• Calculated formula: C24 H22 I6 S6
• SMILES: C1(SC(=C(C)S1)SC)=C(C(=C1SC(=C(C)S1)SC)c1ccccc1)c1ccccc1.[I-](I)I.[I-](I)I
• Title of publication: 1,2-Bis(5-methyl-4-methylthio-1,3-dithiolium-2-ylidene)-1,2-diphenylethane Bis(triiodide) and 1,2-Bis(4-methoxyphenyl)-1,2-bis(5-methyl-4-methylthio-1,3-dithiolium-2-ylidene)ethane Diperchlorate
• Authors of publication: Rimbaud, Christian; Le Magueres, Pierre; Ouahab, Lahcene; Lorcy, Dominique; Robert, Albert
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 679 - 681
• a: 7.655 ± 0.002 Å
• b: 10.867 ± 0.002 Å
• c: 12.082 ± 0.002 Å
• α: 103.44 ± 0.02°
• β: 102.75 ± 0.02°
• γ: 105.89 ± 0.02°
• Cell volume: 895.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for all reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.0819
• Goodness-of-fit parameter for all reflections: 1.006
• Goodness-of-fit parameter for significantly intense reflections: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No